(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide

C182H274ClN47O34S4 — CID 160922736

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC=O)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(CN[C@@H](O)CN(CCNC)CCNC)cc1.CNCCN(CCNC)CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O.CNCCN(CCNC)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)NC(=O)C2CC(O)CN2C1=O.CNCCN(CCNC)C[C@H](O)NCc1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)cc1
InChIInChI=1S/C57H85N15O13S2.C53H78ClN13O12S2.C37H51N9O4.C35H60N10O5/c1-34(2)22-40-51(79)64-35(3)31-86-87-32-45(57(85)72-19-9-12-46(72)56(84)69-42(24-37-13-15-39(73)16-14-37)53(81)68-44(26-50(77)78)55(83)66-40)70-54(82)43(25-38-27-60-33-63-38)67-52(80)41(23-36-10-7-6-8-11-36)65-48(75)29-61-47(74)28-62-49(76)30-71(20-17-58-4)21-18-59-5;1-30(2)17-37-47(73)59-31(3)27-80-81-28-42(53(79)67-25-35(68)22-43(67)52(78)64-39(20-33-11-12-44(69)36(54)18-33)49(75)63-41(23-46(71)72)51(77)61-37)65-50(76)40(21-34-24-57-29-58-34)62-48(74)38(19-32-9-7-6-8-10-32)60-45(70)26-66(15-13-55-4)16-14-56-5;1-26(47)44-34(20-31-23-40-25-43-31)37(50)45-33(19-30-9-6-8-29-7-4-5-10-32(29)30)36(49)42-22-28-13-11-27(12-14-28)21-41-35(48)24-46(17-15-38-2)18-16-39-3;1-7-25(4)32(44-34(49)29(42-23-46)17-28-20-38-22-41-28)35(50)43-30(16-24(2)3)33(48)40-19-27-10-8-26(9-11-27)18-39-31(47)21-45(14-12-36-5)15-13-37-6/h6-8,10-11,13-16,27,33-35,40-46,52,58-59,67,73,80H,9,12,17-26,28-32H2,1-5H3,(H,60,63)(H,61,74)(H,62,76)(H,64,79)(H,65,75)(H,66,83)(H,68,81)(H,69,84)(H,70,82)(H,77,78);6-12,18,24,29-31,35,37-43,48,55-56,62,68-69,74H,13-17,19-23,25-28H2,1-5H3,(H,57,58)(H,59,73)(H,60,70)(H,61,77)(H,63,75)(H,64,78)(H,65,76)(H,71,72);4-14,23,25,33-35,38-39,41,48H,15-22,24H2,1-3H3,(H,40,43)(H,42,49)(H,44,47)(H,45,50);8-11,20,22-25,29-32,36-37,39,47H,7,12-19,21H2,1-6H3,(H,38,41)(H,40,48)(H,42,46)(H,43,50)(H,44,49)/t35-,40+,41+,42+,43+,44+,45+,46?,52+;31-,35?,37+,38+,39+,40+,41+,42+,43?,48+;33-,34-,35-;25?,29-,30-,31-,32-/m1100/s1
InChIKeySSFZBEBTFZEERL-SMUWUKPRSA-N
MW3828.21 g/mol
LogP-3.75
Rot. Bonds99

About (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide (PubChem CID 160922736) has the molecular formula C182H274ClN47O34S4 and a molecular weight of 3828.21 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide
PubChem CID160922736
Molecular FormulaC182H274ClN47O34S4
Molecular Weight3828.21 g/mol
Exact Mass3824.97
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC=O)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(CN[C@@H](O)CN(CCNC)CCNC)cc1.CNCCN(CCNC)CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O.CNCCN(CCNC)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)NC(=O)C2CC(O)CN2C1=O.CNCCN(CCNC)C[C@H](O)NCc1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)cc1
InChIInChI=1S/C57H85N15O13S2.C53H78ClN13O12S2.C37H51N9O4.C35H60N10O5/c1-34(2)22-40-51(79)64-35(3)31-86-87-32-45(57(85)72-19-9-12-46(72)56(84)69-42(24-37-13-15-39(73)16-14-37)53(81)68-44(26-50(77)78)55(83)66-40)70-54(82)43(25-38-27-60-33-63-38)67-52(80)41(23-36-10-7-6-8-11-36)65-48(75)29-61-47(74)28-62-49(76)30-71(20-17-58-4)21-18-59-5;1-30(2)17-37-47(73)59-31(3)27-80-81-28-42(53(79)67-25-35(68)22-43(67)52(78)64-39(20-33-11-12-44(69)36(54)18-33)49(75)63-41(23-46(71)72)51(77)61-37)65-50(76)40(21-34-24-57-29-58-34)62-48(74)38(19-32-9-7-6-8-10-32)60-45(70)26-66(15-13-55-4)16-14-56-5;1-26(47)44-34(20-31-23-40-25-43-31)37(50)45-33(19-30-9-6-8-29-7-4-5-10-32(29)30)36(49)42-22-28-13-11-27(12-14-28)21-41-35(48)24-46(17-15-38-2)18-16-39-3;1-7-25(4)32(44-34(49)29(42-23-46)17-28-20-38-22-41-28)35(50)43-30(16-24(2)3)33(48)40-19-27-10-8-26(9-11-27)18-39-31(47)21-45(14-12-36-5)15-13-37-6/h6-8,10-11,13-16,27,33-35,40-46,52,58-59,67,73,80H,9,12,17-26,28-32H2,1-5H3,(H,60,63)(H,61,74)(H,62,76)(H,64,79)(H,65,75)(H,66,83)(H,68,81)(H,69,84)(H,70,82)(H,77,78);6-12,18,24,29-31,35,37-43,48,55-56,62,68-69,74H,13-17,19-23,25-28H2,1-5H3,(H,57,58)(H,59,73)(H,60,70)(H,61,77)(H,63,75)(H,64,78)(H,65,76)(H,71,72);4-14,23,25,33-35,38-39,41,48H,15-22,24H2,1-3H3,(H,40,43)(H,42,49)(H,44,47)(H,45,50);8-11,20,22-25,29-32,36-37,39,47H,7,12-19,21H2,1-6H3,(H,38,41)(H,40,48)(H,42,46)(H,43,50)(H,44,49)/t35-,40+,41+,42+,43+,44+,45+,46?,52+;31-,35?,37+,38+,39+,40+,41+,42+,43?,48+;33-,34-,35-;25?,29-,30-,31-,32-/m1100/s1
InChIKeySSFZBEBTFZEERL-SMUWUKPRSA-N
XLogP-3.75
TPSA1139.97 Ų
H-Bond Donors46
H-Bond Acceptors56
Rotatable Bonds99
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003828.21
LogP ≤ 5-3.75
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1056

Analyze (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid
CID 58877406
2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid
CID 58877474
(4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid
CID 58942238
(3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide
CID 58877510
(4S)-4-[[(2S)-2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S)-17-[(4-hydroxyphenyl)methyl]-8-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamoyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid;gadolinium
CID 58601857
2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[11-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 158626747
(4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 88557119
2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 162276457
(4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 163966790
(4R)-4-[[(2S)-2-[[(2S)-2-[[4-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]carbamoyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2R)-1-(1H-imidazol-4-yl)propan-2-yl]carbamoyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;gadolinium;methyl 5-[[(3S)-4-[[4-[[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 159830593
2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid
CID 162079822
7-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid;4-[[(2S)-2-[2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid;tetrakis(gadolinium(2+))
CID 162281432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide (CID 160922736) is (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide is CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC=O)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(CN[C@@H](O)CN(CCNC)CCNC)cc1.CNCCN(CCNC)CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O.CNCCN(CCNC)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)NC(=O)C2CC(O)CN2C1=O.CNCCN(CCNC)C[C@H](O)NCc1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide?
The InChIKey is SSFZBEBTFZEERL-SMUWUKPRSA-N. The full InChI is InChI=1S/C57H85N15O13S2.C53H78ClN13O12S2.C37H51N9O4.C35H60N10O5/c1-34(2)22-40-51(79)64-35(3)31-86-87-32-45(57(85)72-19-9-12-46(72)56(84)69-42(24-37-13-15-39(73)16-14-37)53(81)68-44(26-50(77)78)55(83)66-40)70-54(82)43(25-38-27-60-33-63-38)67-52(80)41(23-36-10-7-6-8-11-36)65-48(75)29-61-47(74)28-62-49(76)30-71(20-17-58-4)21-18-59-5;1-30(2)17-37-47(73)59-31(3)27-80-81-28-42(53(79)67-25-35(68)22-43(67)52(78)64-39(20-33-11-12-44(69)36(54)18-33)49(75)63-41(23-46(71)72)51(77)61-37)65-50(76)40(21-34-24-57-29-58-34)62-48(74)38(19-32-9-7-6-8-10-32)60-45(70)26-66(15-13-55-4)16-14-56-5;1-26(47)44-34(20-31-23-40-25-43-31)37(50)45-33(19-30-9-6-8-29-7-4-5-10-32(29)30)36(49)42-22-28-13-11-27(12-14-28)21-41-35(48)24-46(17-15-38-2)18-16-39-3;1-7-25(4)32(44-34(49)29(42-23-46)17-28-20-38-22-41-28)35(50)43-30(16-24(2)3)33(48)40-19-27-10-8-26(9-11-27)18-39-31(47)21-45(14-12-36-5)15-13-37-6/h6-8,10-11,13-16,27,33-35,40-46,52,58-59,67,73,80H,9,12,17-26,28-32H2,1-5H3,(H,60,63)(H,61,74)(H,62,76)(H,64,79)(H,65,75)(H,66,83)(H,68,81)(H,69,84)(H,70,82)(H,77,78);6-12,18,24,29-31,35,37-43,48,55-56,62,68-69,74H,13-17,19-23,25-28H2,1-5H3,(H,57,58)(H,59,73)(H,60,70)(H,61,77)(H,63,75)(H,64,78)(H,65,76)(H,71,72);4-14,23,25,33-35,38-39,41,48H,15-22,24H2,1-3H3,(H,40,43)(H,42,49)(H,44,47)(H,45,50);8-11,20,22-25,29-32,36-37,39,47H,7,12-19,21H2,1-6H3,(H,38,41)(H,40,48)(H,42,46)(H,43,50)(H,44,49)/t35-,40+,41+,42+,43+,44+,45+,46?,52+;31-,35?,37+,38+,39+,40+,41+,42+,43?,48+;33-,34-,35-;25?,29-,30-,31-,32-/m1100/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide?
(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide has a molecular weight of 3828.21 g/mol, XLogP of -3.75, 99 rotatable bonds, 46 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 160922736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).