(2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid

C69H97N15O22S2 — CID 177399240

About (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid

(2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid (PubChem CID 177399240) has the molecular formula C69H97N15O22S2 and a molecular weight of 1552.75 g/mol. Its IUPAC name is (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid
• PubChem CID: 177399240
• Molecular Formula: C69H97N15O22S2
• Molecular Weight: 1552.75 g/mol
• Exact Mass: 1551.64
• IUPAC Name: (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid
• SMILES: C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C69H97N15O22S2/c1-39(85)59-68(104)79-53(67(103)81-60(40(2)86)69(105)106)38-108-107-37-52(66(102)76-50(29-42-18-20-44(87)21-19-42)63(99)77-51(30-43-31-72-46-15-7-6-14-45(43)46)65(101)74-48(62(98)80-59)17-9-11-23-71)78-64(100)49(28-41-12-4-3-5-13-41)75-61(97)47(16-8-10-22-70)73-54(88)32-83(34-56(91)92)26-24-82(33-55(89)90)25-27-84(35-57(93)94)36-58(95)96/h3-7,12-15,18-21,31,39-40,47-53,59-60,72,85-87H,8-11,16-17,22-30,32-38,70-71H2,1-2H3,(H,73,88)(H,74,101)(H,75,97)(H,76,102)(H,77,99)(H,78,100)(H,79,104)(H,80,98)(H,81,103)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,105,106)/t39-,40-,47+,48+,49+,50?,51+,52+,53?,59?,60+/m1/s1
• InChIKey: YDKOPVYTDZFALE-XVVHXEQFSA-N
• XLogP: -3.99
• TPSA: 586.64 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.75
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid (CID 177399240) is (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid is C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O.

What is the InChIKey of (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid?

The InChIKey is YDKOPVYTDZFALE-XVVHXEQFSA-N. The full InChI is InChI=1S/C69H97N15O22S2/c1-39(85)59-68(104)79-53(67(103)81-60(40(2)86)69(105)106)38-108-107-37-52(66(102)76-50(29-42-18-20-44(87)21-19-42)63(99)77-51(30-43-31-72-46-15-7-6-14-45(43)46)65(101)74-48(62(98)80-59)17-9-11-23-71)78-64(100)49(28-41-12-4-3-5-13-41)75-61(97)47(16-8-10-22-70)73-54(88)32-83(34-56(91)92)26-24-82(33-55(89)90)25-27-84(35-57(93)94)36-58(95)96/h3-7,12-15,18-21,31,39-40,47-53,59-60,72,85-87H,8-11,16-17,22-30,32-38,70-71H2,1-2H3,(H,73,88)(H,74,101)(H,75,97)(H,76,102)(H,77,99)(H,78,100)(H,79,104)(H,80,98)(H,81,103)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,105,106)/t39-,40-,47+,48+,49+,50?,51+,52+,53?,59?,60+/m1/s1.

What are the key properties of (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid?

(2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid has a molecular weight of 1552.75 g/mol, XLogP of -3.99, 40 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(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-hydroxybutanoic acid is sourced from PubChem (CID 177399240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).