(2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid

C39H61N11O8 — CID 177399190

About (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid (PubChem CID 177399190) has the molecular formula C39H61N11O8 and a molecular weight of 811.99 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
• PubChem CID: 177399190
• Molecular Formula: C39H61N11O8
• Molecular Weight: 811.99 g/mol
• Exact Mass: 811.47
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
• SMILES: CC(C)CC1NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C39H61N11O8/c1-21(2)17-29-35(54)47-30(18-22(3)4)36(55)48-31(19-24-20-44-26-12-7-6-11-25(24)26)33(52)42-15-9-8-13-27(34(53)45-23(5)32(51)46-29)49-39(58)50-28(37(56)57)14-10-16-43-38(40)41/h6-7,11-12,20-23,27-31,44H,8-10,13-19H2,1-5H3,(H,42,52)(H,45,53)(H,46,51)(H,47,54)(H,48,55)(H,56,57)(H4,40,41,43)(H2,49,50,58)/t23-,27+,28-,29?,30?,31-/m0/s1
• InChIKey: XOVLFOXGZHDKTM-BFIYNLEQSA-N
• XLogP: 0.24
• TPSA: 304.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.99
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	8

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)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid (CID 177399190) is (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid is CC(C)CC1NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid?

The InChIKey is XOVLFOXGZHDKTM-BFIYNLEQSA-N. The full InChI is InChI=1S/C39H61N11O8/c1-21(2)17-29-35(54)47-30(18-22(3)4)36(55)48-31(19-24-20-44-26-12-7-6-11-25(24)26)33(52)42-15-9-8-13-27(34(53)45-23(5)32(51)46-29)49-39(58)50-28(37(56)57)14-10-16-43-38(40)41/h6-7,11-12,20-23,27-31,44H,8-10,13-19H2,1-5H3,(H,42,52)(H,45,53)(H,46,51)(H,47,54)(H,48,55)(H,56,57)(H4,40,41,43)(H2,49,50,58)/t23-,27+,28-,29?,30?,31-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid has a molecular weight of 811.99 g/mol, XLogP of 0.24, 13 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 177399190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).