(3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide

C40H50N10O6 — CID 11136466

About (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide

(3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide (PubChem CID 11136466) has the molecular formula C40H50N10O6 and a molecular weight of 766.90 g/mol. Its IUPAC name is (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide
• PubChem CID: 11136466
• Molecular Formula: C40H50N10O6
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.39
• IUPAC Name: (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide
• SMILES: NC(=O)[C@@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C40H50N10O6/c41-36(53)30-12-5-6-18-44-34(51)16-17-35(52)47-32(21-24-14-15-25-8-1-2-9-26(25)20-24)38(55)49-31(13-7-19-45-40(42)43)37(54)50-33(39(56)48-30)22-27-23-46-29-11-4-3-10-28(27)29/h1-4,8-11,14-15,20,23,30-33,46H,5-7,12-13,16-19,21-22H2,(H2,41,53)(H,44,51)(H,47,52)(H,48,56)(H,49,55)(H,50,54)(H4,42,43,45)/t30-,31-,32-,33-/m0/s1
• InChIKey: MHPBFBPRVCPAMY-YRCZKMHPSA-N
• XLogP: 0.66
• TPSA: 268.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide?

The IUPAC name of (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide (CID 11136466) is (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide.

What is the SMILES notation for (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide?

The canonical SMILES for (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide is NC(=O)[C@@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide?

The InChIKey is MHPBFBPRVCPAMY-YRCZKMHPSA-N. The full InChI is InChI=1S/C40H50N10O6/c41-36(53)30-12-5-6-18-44-34(51)16-17-35(52)47-32(21-24-14-15-25-8-1-2-9-26(25)20-24)38(55)49-31(13-7-19-45-40(42)43)37(54)50-33(39(56)48-30)22-27-23-46-29-11-4-3-10-28(27)29/h1-4,8-11,14-15,20,23,30-33,46H,5-7,12-13,16-19,21-22H2,(H2,41,53)(H,44,51)(H,47,52)(H,48,56)(H,49,55)(H,50,54)(H4,42,43,45)/t30-,31-,32-,33-/m0/s1.

What are the key properties of (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide?

(3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide has a molecular weight of 766.90 g/mol, XLogP of 0.66, 9 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide is sourced from PubChem (CID 11136466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).