(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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide

C50H70N16O8 — CID 167570576

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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 167570576) has the molecular formula C50H70N16O8 and a molecular weight of 1023.21 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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 167570576
• Molecular Formula: C50H70N16O8
• Molecular Weight: 1023.21 g/mol
• Exact Mass: 1022.56
• 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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCCCC(=O)CCNC(=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/C50H70N16O8/c1-30(67)61-37(18-10-21-57-49(51)52)44(70)62-38-17-7-3-6-14-34(68)20-23-56-43(69)41(25-32-27-59-36-16-9-8-15-35(32)36)65-46(72)39(19-11-22-58-50(53)54)63-47(73)40(24-31-12-4-2-5-13-31)64-48(74)42(66-45(38)71)26-33-28-55-29-60-33/h2,4-5,8-9,12-13,15-16,27-29,37-42,59H,3,6-7,10-11,14,17-26H2,1H3,(H,55,60)(H,56,69)(H,61,67)(H,62,70)(H,63,73)(H,64,74)(H,65,72)(H,66,71)(H4,51,52,57)(H4,53,54,58)/t37-,38-,39-,40+,41-,42-/m0/s1
• InChIKey: FVWLQBCNDWCRIF-PHHHQBPDSA-N
• XLogP: -1.01
• TPSA: 394.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.21
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	13
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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide (CID 167570576) 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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCCCC(=O)CCNC(=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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is FVWLQBCNDWCRIF-PHHHQBPDSA-N. The full InChI is InChI=1S/C50H70N16O8/c1-30(67)61-37(18-10-21-57-49(51)52)44(70)62-38-17-7-3-6-14-34(68)20-23-56-43(69)41(25-32-27-59-36-16-9-8-15-35(32)36)65-46(72)39(19-11-22-58-50(53)54)63-47(73)40(24-31-12-4-2-5-13-31)64-48(74)42(66-45(38)71)26-33-28-55-29-60-33/h2,4-5,8-9,12-13,15-16,27-29,37-42,59H,3,6-7,10-11,14,17-26H2,1H3,(H,55,60)(H,56,69)(H,61,67)(H,62,70)(H,63,73)(H,64,74)(H,65,72)(H,66,71)(H4,51,52,57)(H4,53,54,58)/t37-,38-,39-,40+,41-,42-/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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1023.21 g/mol, XLogP of -1.01, 17 rotatable bonds, 13 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)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 167570576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).