(2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

C54H68N10O11S2 — CID 177444096

About (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 177444096) has the molecular formula C54H68N10O11S2 and a molecular weight of 1097.33 g/mol. Its IUPAC name is (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 177444096
• Molecular Formula: C54H68N10O11S2
• Molecular Weight: 1097.33 g/mol
• Exact Mass: 1096.45
• IUPAC Name: (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C1NC(=O)[C@H](CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C54H68N10O11S2/c1-29(2)45-53(73)62-44(52(72)64-46(30(3)65)54(74)75)28-77-76-27-43(61-47(67)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)51(71)59-41(24-31-16-19-36(66)20-17-31)49(69)60-42(25-35-26-57-39-13-7-6-12-37(35)39)50(70)58-40(48(68)63-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,57,65-66H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,73)(H,63,68)(H,64,72)(H,74,75)/t30-,38-,40+,41+,42?,43?,44?,45?,46+/m1/s1
• InChIKey: FTIFSMLZWNHQOQ-LKAUNBTJSA-N
• XLogP: 1.42
• TPSA: 349.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.33
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 177444096) is (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-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,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is CC(C)C1NC(=O)[C@H](CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O.

What is the InChIKey of (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is FTIFSMLZWNHQOQ-LKAUNBTJSA-N. The full InChI is InChI=1S/C54H68N10O11S2/c1-29(2)45-53(73)62-44(52(72)64-46(30(3)65)54(74)75)28-77-76-27-43(61-47(67)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)51(71)59-41(24-31-16-19-36(66)20-17-31)49(69)60-42(25-35-26-57-39-13-7-6-12-37(35)39)50(70)58-40(48(68)63-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,57,65-66H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,73)(H,63,68)(H,64,72)(H,74,75)/t30-,38-,40+,41+,42?,43?,44?,45?,46+/m1/s1.

What are the key properties of (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1097.33 g/mol, XLogP of 1.42, 17 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 177444096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).