(3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid

C59H80N10O13 — CID 163573250

About (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid

(3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid (PubChem CID 163573250) has the molecular formula C59H80N10O13 and a molecular weight of 1137.35 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid
• PubChem CID: 163573250
• Molecular Formula: C59H80N10O13
• Molecular Weight: 1137.35 g/mol
• Exact Mass: 1136.59
• IUPAC Name: (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid
• SMILES: CC(C)(C)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)OCCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C(C)(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C59H80N10O13/c1-58(2,3)32-36(29-37-33-63-41-14-10-9-13-40(37)41)51(76)67-47-31-49(74)82-26-11-7-8-15-42(52(77)66-44(30-48(72)73)50(75)59(4,5)6)64-54(79)45(27-34-17-21-38(70)22-18-34)69-55(80)46(28-35-19-23-39(71)24-20-35)68-53(78)43(65-56(47)81)16-12-25-62-57(60)61/h9-10,13-14,17-24,33,36,42-47,63,70-71H,7-8,11-12,15-16,25-32H2,1-6H3,(H,64,79)(H,65,81)(H,66,77)(H,67,76)(H,68,78)(H,69,80)(H,72,73)(H4,60,61,62)/t36-,42+,43+,44+,45+,46+,47+/m1/s1
• InChIKey: GBFFEWARGBQKBP-NLGNWTKNSA-N
• XLogP: 3.22
• TPSA: 375.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.35
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid?

The IUPAC name of (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid (CID 163573250) is (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid.

What is the SMILES notation for (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid?

The canonical SMILES for (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid is CC(C)(C)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)OCCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C(C)(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid?

The InChIKey is GBFFEWARGBQKBP-NLGNWTKNSA-N. The full InChI is InChI=1S/C59H80N10O13/c1-58(2,3)32-36(29-37-33-63-41-14-10-9-13-40(37)41)51(76)67-47-31-49(74)82-26-11-7-8-15-42(52(77)66-44(30-48(72)73)50(75)59(4,5)6)64-54(79)45(27-34-17-21-38(70)22-18-34)69-55(80)46(28-35-19-23-39(71)24-20-35)68-53(78)43(65-56(47)81)16-12-25-62-57(60)61/h9-10,13-14,17-24,33,36,42-47,63,70-71H,7-8,11-12,15-16,25-32H2,1-6H3,(H,64,79)(H,65,81)(H,66,77)(H,67,76)(H,68,78)(H,69,80)(H,72,73)(H4,60,61,62)/t36-,42+,43+,44+,45+,46+,47+/m1/s1.

What are the key properties of (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid?

(3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid has a molecular weight of 1137.35 g/mol, XLogP of 3.22, 18 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S,10S,13S,16S)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis[(4-hydroxyphenyl)methyl]-4-[[(2S)-2-(1H-indol-3-ylmethyl)-4,4-dimethylpentanoyl]amino]-2,5,8,11,14-pentaoxo-1-oxa-6,9,12,15-tetrazacyclohenicosane-16-carbonyl]amino]-5,5-dimethyl-4-oxohexanoic acid is sourced from PubChem (CID 163573250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).