(4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide

C42H48N12O6 — CID 24774438

About (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide

(4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide (PubChem CID 24774438) has the molecular formula C42H48N12O6 and a molecular weight of 816.92 g/mol. Its IUPAC name is (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide
• PubChem CID: 24774438
• Molecular Formula: C42H48N12O6
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.38
• IUPAC Name: (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide
• SMILES: NC(=O)[C@@H]1CCCCNC(=O)c2nccnc2C(=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/C42H48N12O6/c43-36(55)30-12-5-6-16-48-40(59)34-35(47-19-18-46-34)41(60)54-32(21-24-14-15-25-8-1-2-9-26(25)20-24)38(57)52-31(13-7-17-49-42(44)45)37(56)53-33(39(58)51-30)22-27-23-50-29-11-4-3-10-28(27)29/h1-4,8-11,14-15,18-20,23,30-33,50H,5-7,12-13,16-17,21-22H2,(H2,43,55)(H,48,59)(H,51,58)(H,52,57)(H,53,56)(H,54,60)(H4,44,45,49)/t30-,31-,32+,33-/m0/s1
• InChIKey: YIHQUVPRWHIYHB-SSNHPIBPSA-N
• XLogP: 0.60
• TPSA: 294.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	9
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 (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide?

The IUPAC name of (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide (CID 24774438) is (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide.

What is the SMILES notation for (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide?

The canonical SMILES for (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide is NC(=O)[C@@H]1CCCCNC(=O)c2nccnc2C(=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 (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide?

The InChIKey is YIHQUVPRWHIYHB-SSNHPIBPSA-N. The full InChI is InChI=1S/C42H48N12O6/c43-36(55)30-12-5-6-16-48-40(59)34-35(47-19-18-46-34)41(60)54-32(21-24-14-15-25-8-1-2-9-26(25)20-24)38(57)52-31(13-7-17-49-42(44)45)37(56)53-33(39(58)51-30)22-27-23-50-29-11-4-3-10-28(27)29/h1-4,8-11,14-15,18-20,23,30-33,50H,5-7,12-13,16-17,21-22H2,(H2,43,55)(H,48,59)(H,51,58)(H,52,57)(H,53,56)(H,54,60)(H4,44,45,49)/t30-,31-,32+,33-/m0/s1.

What are the key properties of (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide?

(4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide has a molecular weight of 816.92 g/mol, XLogP of 0.60, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide is sourced from PubChem (CID 24774438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).