(3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide

C46H59N11O7 — CID 11629326

About (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide

(3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide (PubChem CID 11629326) has the molecular formula C46H59N11O7 and a molecular weight of 878.05 g/mol. Its IUPAC name is (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide.

Molecular Properties

• Compound Name: (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide
• PubChem CID: 11629326
• Molecular Formula: C46H59N11O7
• Molecular Weight: 878.05 g/mol
• Exact Mass: 877.46
• IUPAC Name: (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide
• SMILES: CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C46H59N11O7/c1-2-3-13-35-45(64)57-22-9-16-38(57)44(63)56-36(24-27-17-18-28-10-4-5-11-29(28)23-27)42(61)54-34(15-8-21-50-46(48)49)41(60)55-37(25-30-26-51-32-14-7-6-12-31(30)32)43(62)53-33(40(47)59)19-20-39(58)52-35/h4-7,10-12,14,17-18,23,26,33-38,51H,2-3,8-9,13,15-16,19-22,24-25H2,1H3,(H2,47,59)(H,52,58)(H,53,62)(H,54,61)(H,55,60)(H,56,63)(H4,48,49,50)/t33-,34-,35-,36+,37-,38-/m0/s1
• InChIKey: QQCJWXXVYXUARZ-ZPRVLUMXSA-N
• XLogP: 1.04
• TPSA: 289.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.05
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide?

The IUPAC name of (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide (CID 11629326) is (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide.

What is the SMILES notation for (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide?

The canonical SMILES for (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide is CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide?

The InChIKey is QQCJWXXVYXUARZ-ZPRVLUMXSA-N. The full InChI is InChI=1S/C46H59N11O7/c1-2-3-13-35-45(64)57-22-9-16-38(57)44(63)56-36(24-27-17-18-28-10-4-5-11-29(28)23-27)42(61)54-34(15-8-21-50-46(48)49)41(60)55-37(25-30-26-51-32-14-7-6-12-31(30)32)43(62)53-33(40(47)59)19-20-39(58)52-35/h4-7,10-12,14,17-18,23,26,33-38,51H,2-3,8-9,13,15-16,19-22,24-25H2,1H3,(H2,47,59)(H,52,58)(H,53,62)(H,54,61)(H,55,60)(H,56,63)(H4,48,49,50)/t33-,34-,35-,36+,37-,38-/m0/s1.

What are the key properties of (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide?

(3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide has a molecular weight of 878.05 g/mol, XLogP of 1.04, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide is sourced from PubChem (CID 11629326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).