(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

C43H62N14O7 — CID 11542484

About (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 11542484) has the molecular formula C43H62N14O7 and a molecular weight of 887.06 g/mol. Its IUPAC name is (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• PubChem CID: 11542484
• Molecular Formula: C43H62N14O7
• Molecular Weight: 887.06 g/mol
• Exact Mass: 886.49
• IUPAC Name: (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-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](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C43H62N14O7/c1-2-3-14-30-37(60)54-31(16-9-20-49-42(45)46)38(61)56-33(22-25-11-5-4-6-12-25)40(63)55-32(17-10-21-50-43(47)48)39(62)57-34(23-26-24-51-28-15-8-7-13-27(26)28)41(64)53-29(36(44)59)18-19-35(58)52-30/h4-8,11-13,15,24,29-34,51H,2-3,9-10,14,16-23H2,1H3,(H2,44,59)(H,52,58)(H,53,64)(H,54,60)(H,55,63)(H,56,61)(H,57,62)(H4,45,46,49)(H4,47,48,50)/t29-,30-,31-,32-,33+,34-/m0/s1
• InChIKey: OVCXMKITXFVUSL-IIHQKVNHSA-N
• XLogP: -1.56
• TPSA: 362.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.06
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	9

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 (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The IUPAC name of (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 11542484) is (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

What is the SMILES notation for (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The canonical SMILES for (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-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](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The InChIKey is OVCXMKITXFVUSL-IIHQKVNHSA-N. The full InChI is InChI=1S/C43H62N14O7/c1-2-3-14-30-37(60)54-31(16-9-20-49-42(45)46)38(61)56-33(22-25-11-5-4-6-12-25)40(63)55-32(17-10-21-50-43(47)48)39(62)57-34(23-26-24-51-28-15-8-7-13-27(26)28)41(64)53-29(36(44)59)18-19-35(58)52-30/h4-8,11-13,15,24,29-34,51H,2-3,9-10,14,16-23H2,1H3,(H2,44,59)(H,52,58)(H,53,64)(H,54,60)(H,55,63)(H,56,61)(H,57,62)(H4,45,46,49)(H4,47,48,50)/t29-,30-,31-,32-,33+,34-/m0/s1.

What are the key properties of (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 887.06 g/mol, XLogP of -1.56, 16 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 11542484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).