(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid

C166H227N29O30S2 — CID 157443250

IUPAC(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid
SMILESCC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(C)C)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)=O)[C@@H](O)NCc2cccc(CN)c2)NC(=O)[C@H](C(C)C)N[C@H](O)CNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)[C@H](Cc2ccc(C)cc2)NC1=O.CC(=O)NCCN(CCNC(C)=O)CC(=O)O.CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)=O)NC(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)=O)C(=O)NCc1cccc(CN)c1
InChIInChI=1S/C79H105N13O13.C77H103N13O13S2.C10H19N3O4/c1-11-60(84-77(103)67-22-17-35-92(67)79(105)59(81)36-46(3)4)72(98)87-63(38-51(10)94)74(100)90-66(41-53-29-25-49(8)26-30-53)76(102)88-64(40-52-27-23-48(7)24-28-52)71(97)83-45-68(95)91-69(47(5)6)78(104)85-61(12-2)73(99)89-65(42-54-31-33-58(34-32-54)57-20-14-13-15-21-57)75(101)86-62(37-50(9)93)70(96)82-44-56-19-16-18-55(39-56)43-80;1-44(2)32-57(79)77(103)90-31-13-18-65(90)75(101)87-63-42-104-105-43-64(74(100)86-62(38-52-27-29-56(30-28-52)55-16-10-9-11-17-55)71(97)82-58(33-48(7)91)68(94)80-40-54-15-12-14-53(35-54)39-78)88-76(102)67(45(3)4)89-66(93)41-81-69(95)60(36-50-23-19-46(5)20-24-50)84-72(98)61(37-51-25-21-47(6)22-26-51)85-70(96)59(34-49(8)92)83-73(63)99;1-8(14)11-3-5-13(7-10(16)17)6-4-12-9(2)15/h13-16,18-21,23-34,39,46-47,59-67,69H,11-12,17,22,35-38,40-45,80-81H2,1-10H3,(H,82,96)(H,83,97)(H,84,103)(H,85,104)(H,86,101)(H,87,98)(H,88,102)(H,89,99)(H,90,100)(H,91,95);9-12,14-17,19-30,35,44-45,57-68,80,89,93-94H,13,18,31-34,36-43,78-79H2,1-8H3,(H,81,95)(H,82,97)(H,83,99)(H,84,98)(H,85,96)(H,86,100)(H,87,101)(H,88,102);3-7H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,69-;57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68+;/m00./s1
InChIKeyBRXRIRVGFIPAQT-QWRREZDTSA-N
MW3172.95 g/mol
LogP4.94
Rot. Bonds73

About (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid

(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid (PubChem CID 157443250) has the molecular formula C166H227N29O30S2 and a molecular weight of 3172.95 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid
PubChem CID157443250
Molecular FormulaC166H227N29O30S2
Molecular Weight3172.95 g/mol
Exact Mass3170.66
IUPAC Name(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid
SMILESCC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(C)C)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)=O)[C@@H](O)NCc2cccc(CN)c2)NC(=O)[C@H](C(C)C)N[C@H](O)CNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)[C@H](Cc2ccc(C)cc2)NC1=O.CC(=O)NCCN(CCNC(C)=O)CC(=O)O.CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)=O)NC(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)=O)C(=O)NCc1cccc(CN)c1
InChIInChI=1S/C79H105N13O13.C77H103N13O13S2.C10H19N3O4/c1-11-60(84-77(103)67-22-17-35-92(67)79(105)59(81)36-46(3)4)72(98)87-63(38-51(10)94)74(100)90-66(41-53-29-25-49(8)26-30-53)76(102)88-64(40-52-27-23-48(7)24-28-52)71(97)83-45-68(95)91-69(47(5)6)78(104)85-61(12-2)73(99)89-65(42-54-31-33-58(34-32-54)57-20-14-13-15-21-57)75(101)86-62(37-50(9)93)70(96)82-44-56-19-16-18-55(39-56)43-80;1-44(2)32-57(79)77(103)90-31-13-18-65(90)75(101)87-63-42-104-105-43-64(74(100)86-62(38-52-27-29-56(30-28-52)55-16-10-9-11-17-55)71(97)82-58(33-48(7)91)68(94)80-40-54-15-12-14-53(35-54)39-78)88-76(102)67(45(3)4)89-66(93)41-81-69(95)60(36-50-23-19-46(5)20-24-50)84-72(98)61(37-51-25-21-47(6)22-26-51)85-70(96)59(34-49(8)92)83-73(63)99;1-8(14)11-3-5-13(7-10(16)17)6-4-12-9(2)15/h13-16,18-21,23-34,39,46-47,59-67,69H,11-12,17,22,35-38,40-45,80-81H2,1-10H3,(H,82,96)(H,83,97)(H,84,103)(H,85,104)(H,86,101)(H,87,98)(H,88,102)(H,89,99)(H,90,100)(H,91,95);9-12,14-17,19-30,35,44-45,57-68,80,89,93-94H,13,18,31-34,36-43,78-79H2,1-8H3,(H,81,95)(H,82,97)(H,83,99)(H,84,98)(H,85,96)(H,86,100)(H,87,101)(H,88,102);3-7H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,69-;57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68+;/m00./s1
InChIKeyBRXRIRVGFIPAQT-QWRREZDTSA-N
XLogP4.94
TPSA900.04 Ų
H-Bond Donors29
H-Bond Acceptors38
Rotatable Bonds73
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003172.95
LogP ≤ 54.94
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1038

Analyze (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid with MolForge

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Related Compounds

(3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 58601859
(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium
CID 59098697
2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-(methylcarbamoyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid;(3S)-4-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
CID 161206157
(3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 58601934
(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
CID 158612354
(3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid
CID 58877451
2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-(methylcarbamoyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid;gadolinium
CID 59098671
(4S)-5-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(3S,9S,12S,15R,20R,23S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12-(hydroxymethyl)-2,8,11,14,22-pentaoxo-17,18-dithia-1,7,10,13,21-pentazatricyclo[21.3.0.03,7]hexacosan-15-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 16729387
(3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid
CID 90747167
3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[16-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-13-benzyl-7-(3-carbamimidamidopropyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[6-amino-1-[[6-amino-1-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 53396289
5-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[15,76-bis(4-aminobutyl)-44-[[2-[[28-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-10-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-19-(hydroxymethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-12,56,73-tris(2-amino-2-oxoethyl)-9,67-bis(3-amino-3-oxopropyl)-36-butan-2-yl-18,47-bis(2-carboxyethyl)-24-(carboxymethyl)-27,53-bis(hydroxymethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,45,48,51,54,57,60,62,65,68,71,74,77-tricosaoxo-59-propan-2-yl-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37,46,49,52,55,58,61,63,66,69,72,75,78-tricosazabicyclo[37.22.17]octaheptacontane-6-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 139600825
4-[[2-[[88-[[5-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-butan-2-yl-24,56-bis(2-carboxyethyl)-83-(1-hydroxyethyl)-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 139600479

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid (CID 157443250) is (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid is CC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(C)C)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)=O)[C@@H](O)NCc2cccc(CN)c2)NC(=O)[C@H](C(C)C)N[C@H](O)CNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)[C@H](Cc2ccc(C)cc2)NC1=O.CC(=O)NCCN(CCNC(C)=O)CC(=O)O.CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)=O)NC(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)=O)C(=O)NCc1cccc(CN)c1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid?
The InChIKey is BRXRIRVGFIPAQT-QWRREZDTSA-N. The full InChI is InChI=1S/C79H105N13O13.C77H103N13O13S2.C10H19N3O4/c1-11-60(84-77(103)67-22-17-35-92(67)79(105)59(81)36-46(3)4)72(98)87-63(38-51(10)94)74(100)90-66(41-53-29-25-49(8)26-30-53)76(102)88-64(40-52-27-23-48(7)24-28-52)71(97)83-45-68(95)91-69(47(5)6)78(104)85-61(12-2)73(99)89-65(42-54-31-33-58(34-32-54)57-20-14-13-15-21-57)75(101)86-62(37-50(9)93)70(96)82-44-56-19-16-18-55(39-56)43-80;1-44(2)32-57(79)77(103)90-31-13-18-65(90)75(101)87-63-42-104-105-43-64(74(100)86-62(38-52-27-29-56(30-28-52)55-16-10-9-11-17-55)71(97)82-58(33-48(7)91)68(94)80-40-54-15-12-14-53(35-54)39-78)88-76(102)67(45(3)4)89-66(93)41-81-69(95)60(36-50-23-19-46(5)20-24-50)84-72(98)61(37-51-25-21-47(6)22-26-51)85-70(96)59(34-49(8)92)83-73(63)99;1-8(14)11-3-5-13(7-10(16)17)6-4-12-9(2)15/h13-16,18-21,23-34,39,46-47,59-67,69H,11-12,17,22,35-38,40-45,80-81H2,1-10H3,(H,82,96)(H,83,97)(H,84,103)(H,85,104)(H,86,101)(H,87,98)(H,88,102)(H,89,99)(H,90,100)(H,91,95);9-12,14-17,19-30,35,44-45,57-68,80,89,93-94H,13,18,31-34,36-43,78-79H2,1-8H3,(H,81,95)(H,82,97)(H,83,99)(H,84,98)(H,85,96)(H,86,100)(H,87,101)(H,88,102);3-7H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,69-;57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68+;/m00./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid?
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid has a molecular weight of 3172.95 g/mol, XLogP of 4.94, 73 rotatable bonds, 29 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid is sourced from PubChem (CID 157443250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).