(2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid

C64H85N13O16S2 — CID 59397698

IUPAC(2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCSCCC[C@H](NC=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C64H85N13O16S2/c1-36(2)54(64(92)93)76-61(89)50-33-95-34-52(80)66-25-23-44(70-60(88)49(31-53(81)82)74-62(90)51-18-10-26-77(51)63(91)45(68-35-78)17-11-27-94-3)56(84)72-46(28-37-12-5-4-6-13-37)57(85)73-48(30-39-32-67-42-15-8-7-14-41(39)42)59(87)69-43(16-9-24-65)55(83)71-47(58(86)75-50)29-38-19-21-40(79)22-20-38/h4-8,12-15,19-22,32,35-36,43-51,54,67,79H,9-11,16-18,23-31,33-34,65H2,1-3H3,(H,66,80)(H,68,78)(H,69,87)(H,70,88)(H,71,83)(H,72,84)(H,73,85)(H,74,90)(H,75,86)(H,76,89)(H,81,82)(H,92,93)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1
InChIKeyNSJSSWMBBYNLPH-CYJLFPPYSA-N
MW1356.59 g/mol
LogP-0.76
Rot. Bonds26

About (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 59397698) has the molecular formula C64H85N13O16S2 and a molecular weight of 1356.59 g/mol. Its IUPAC name is (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID59397698
Molecular FormulaC64H85N13O16S2
Molecular Weight1356.59 g/mol
Exact Mass1355.57
IUPAC Name(2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCSCCC[C@H](NC=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C64H85N13O16S2/c1-36(2)54(64(92)93)76-61(89)50-33-95-34-52(80)66-25-23-44(70-60(88)49(31-53(81)82)74-62(90)51-18-10-26-77(51)63(91)45(68-35-78)17-11-27-94-3)56(84)72-46(28-37-12-5-4-6-13-37)57(85)73-48(30-39-32-67-42-15-8-7-14-41(39)42)59(87)69-43(16-9-24-65)55(83)71-47(58(86)75-50)29-38-19-21-40(79)22-20-38/h4-8,12-15,19-22,32,35-36,43-51,54,67,79H,9-11,16-18,23-31,33-34,65H2,1-3H3,(H,66,80)(H,68,78)(H,69,87)(H,70,88)(H,71,83)(H,72,84)(H,73,85)(H,74,90)(H,75,86)(H,76,89)(H,81,82)(H,92,93)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1
InChIKeyNSJSSWMBBYNLPH-CYJLFPPYSA-N
XLogP-0.76
TPSA447.95 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.59
LogP ≤ 5-0.76
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 155537097
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 11571644
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-16-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 10920221
2-[[10-(4-aminobutyl)-19-(2-aminopropanoylamino)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 146158654
2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid
CID 171324774
(2S)-2-[[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 131863255
(4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 177273408
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 155519842
3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid
CID 153361233
(3S)-3-[[(3R,6S,9S,12S,15S,18S,21S,24R)-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-9-(3-carbamimidamidopropyl)-15-(2-carboxyethyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-18-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162668094
(2S)-6-amino-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid
CID 165413197
18-[2-[2-[2-[2-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-6-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(2-amino-2-oxoethyl)-21-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-15-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 162643656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid (CID 59397698) is (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid is CSCCC[C@H](NC=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is NSJSSWMBBYNLPH-CYJLFPPYSA-N. The full InChI is InChI=1S/C64H85N13O16S2/c1-36(2)54(64(92)93)76-61(89)50-33-95-34-52(80)66-25-23-44(70-60(88)49(31-53(81)82)74-62(90)51-18-10-26-77(51)63(91)45(68-35-78)17-11-27-94-3)56(84)72-46(28-37-12-5-4-6-13-37)57(85)73-48(30-39-32-67-42-15-8-7-14-41(39)42)59(87)69-43(16-9-24-65)55(83)71-47(58(86)75-50)29-38-19-21-40(79)22-20-38/h4-8,12-15,19-22,32,35-36,43-51,54,67,79H,9-11,16-18,23-31,33-34,65H2,1-3H3,(H,66,80)(H,68,78)(H,69,87)(H,70,88)(H,71,83)(H,72,84)(H,73,85)(H,74,90)(H,75,86)(H,76,89)(H,81,82)(H,92,93)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1.
What are the key properties of (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 1356.59 g/mol, XLogP of -0.76, 26 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59397698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).