(2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide

C49H69N17O8 — CID 166033747

About (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 166033747) has the molecular formula C49H69N17O8 and a molecular weight of 1024.20 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 166033747
• Molecular Formula: C49H69N17O8
• Molecular Weight: 1024.20 g/mol
• Exact Mass: 1023.55
• IUPAC Name: (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCNC(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C49H69N17O8/c1-29(67)61-35(15-9-20-57-48(50)51)43(70)63-37-18-22-55-41(68)17-7-8-19-56-42(69)39(24-31-26-59-34-14-6-5-13-33(31)34)65-44(71)36(16-10-21-58-49(52)53)62-46(73)38(23-30-11-3-2-4-12-30)64-47(74)40(66-45(37)72)25-32-27-54-28-60-32/h2-6,11-14,26-28,35-40,59H,7-10,15-25H2,1H3,(H,54,60)(H,55,68)(H,56,69)(H,61,67)(H,62,73)(H,63,70)(H,64,74)(H,65,71)(H,66,72)(H4,50,51,57)(H4,52,53,58)/t35-,36-,37-,38+,39-,40-/m0/s1
• InChIKey: AVRCBTBYLDHGMV-HPSWDUTRSA-N
• XLogP: -2.24
• TPSA: 406.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.20
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	11

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)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide (CID 166033747) is (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCNC(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is AVRCBTBYLDHGMV-HPSWDUTRSA-N. The full InChI is InChI=1S/C49H69N17O8/c1-29(67)61-35(15-9-20-57-48(50)51)43(70)63-37-18-22-55-41(68)17-7-8-19-56-42(69)39(24-31-26-59-34-14-6-5-13-33(31)34)65-44(71)36(16-10-21-58-49(52)53)62-46(73)38(23-30-11-3-2-4-12-30)64-47(74)40(66-45(37)72)25-32-27-54-28-60-32/h2-6,11-14,26-28,35-40,59H,7-10,15-25H2,1H3,(H,54,60)(H,55,68)(H,56,69)(H,61,67)(H,62,73)(H,63,70)(H,64,74)(H,65,71)(H,66,72)(H4,50,51,57)(H4,52,53,58)/t35-,36-,37-,38+,39-,40-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1024.20 g/mol, XLogP of -2.24, 17 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 166033747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).