(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

C72H95Gd2N15O16S2-2 — CID 58601857

IUPAC(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
SMILES[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(C)=O)C(C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O.[Gd].[Gd]
InChIInChI=1S/C72H95N15O16S2.2Gd/c1-8-41(4)64(42(5)88)85-69(100)57(33-47-35-76-52-17-12-10-15-50(47)52)81-70(101)58-38-104-105-39-59(72(103)87-27-13-18-60(87)71(102)82-55(31-45-19-21-48(91)22-20-45)65(96)77-36-61(92)78-54(30-40(2)3)67(98)83-58)84-66(97)53(23-24-63(94)95)80-68(99)56(32-46-34-75-51-16-11-9-14-49(46)51)79-62(93)37-86(28-25-73-43(6)89)29-26-74-44(7)90;;/h9-12,14-17,19-22,34-35,40-41,53-60,64,75-76,91H,6-8,13,18,23-33,36-39H2,1-5H3,(H,73,89)(H,74,90)(H,77,96)(H,78,92)(H,79,93)(H,80,99)(H,81,101)(H,82,102)(H,83,98)(H,84,97)(H,85,100)(H,94,95);;/q-2;;/t41?,53-,54-,55-,56-,57-,58-,59-,60-,64-;;/m0../s1
InChIKeyAPOKHVSTOGMVNU-XBKZHTCSSA-N
MW1805.27 g/mol
LogP0.51
Rot. Bonds31

About (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

(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 (PubChem CID 58601857) has the molecular formula C72H95Gd2N15O16S2-2 and a molecular weight of 1805.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58601857
Molecular FormulaC72H95Gd2N15O16S2-2
Molecular Weight1805.27 g/mol
Exact Mass1805.50
IUPAC Name(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
SMILES[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(C)=O)C(C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O.[Gd].[Gd]
InChIInChI=1S/C72H95N15O16S2.2Gd/c1-8-41(4)64(42(5)88)85-69(100)57(33-47-35-76-52-17-12-10-15-50(47)52)81-70(101)58-38-104-105-39-59(72(103)87-27-13-18-60(87)71(102)82-55(31-45-19-21-48(91)22-20-45)65(96)77-36-61(92)78-54(30-40(2)3)67(98)83-58)84-66(97)53(23-24-63(94)95)80-68(99)56(32-46-34-75-51-16-11-9-14-49(46)51)79-62(93)37-86(28-25-73-43(6)89)29-26-74-44(7)90;;/h9-12,14-17,19-22,34-35,40-41,53-60,64,75-76,91H,6-8,13,18,23-33,36-39H2,1-5H3,(H,73,89)(H,74,90)(H,77,96)(H,78,92)(H,79,93)(H,80,99)(H,81,101)(H,82,102)(H,83,98)(H,84,97)(H,85,100)(H,94,95);;/q-2;;/t41?,53-,54-,55-,56-,57-,58-,59-,60-,64-;;/m0../s1
InChIKeyAPOKHVSTOGMVNU-XBKZHTCSSA-N
XLogP0.51
TPSA449.83 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.27
LogP ≤ 50.51
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (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 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

(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
(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
2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S,38S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-29-[(2S)-butan-2-yl]-26-(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid
CID 175755218
3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid
CID 166632830
(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
(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
(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
(4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-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-3-yl]amino]-5-oxopentanoic acid
CID 59098646
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid
CID 91932069
(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-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 58904009
(2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))
CID 140760896
2-[(3R,8R,11S,14S,17S,23S,26S,29S,32S,35S,38S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-23-(4-aminobutyl)-32-(3-carbamimidamidopropyl)-17-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-14,26,35-tris(2-methylsulfanylethyl)-2,10,13,16,19,22,25,28,31,34,37-undecaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontan-29-yl]acetic acid
CID 155535573

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(C)=O)C(C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O.[Gd].[Gd].
What is the InChIKey of (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?
The InChIKey is APOKHVSTOGMVNU-XBKZHTCSSA-N. The full InChI is InChI=1S/C72H95N15O16S2.2Gd/c1-8-41(4)64(42(5)88)85-69(100)57(33-47-35-76-52-17-12-10-15-50(47)52)81-70(101)58-38-104-105-39-59(72(103)87-27-13-18-60(87)71(102)82-55(31-45-19-21-48(91)22-20-45)65(96)77-36-61(92)78-54(30-40(2)3)67(98)83-58)84-66(97)53(23-24-63(94)95)80-68(99)56(32-46-34-75-51-16-11-9-14-49(46)51)79-62(93)37-86(28-25-73-43(6)89)29-26-74-44(7)90;;/h9-12,14-17,19-22,34-35,40-41,53-60,64,75-76,91H,6-8,13,18,23-33,36-39H2,1-5H3,(H,73,89)(H,74,90)(H,77,96)(H,78,92)(H,79,93)(H,80,99)(H,81,101)(H,82,102)(H,83,98)(H,84,97)(H,85,100)(H,94,95);;/q-2;;/t41?,53-,54-,55-,56-,57-,58-,59-,60-,64-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 1805.27 g/mol, XLogP of 0.51, 31 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58601857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).