N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide

C38H55N11O5 — CID 71719974

About N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 71719974) has the molecular formula C38H55N11O5 and a molecular weight of 745.93 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 71719974
• Molecular Formula: C38H55N11O5
• Molecular Weight: 745.93 g/mol
• Exact Mass: 745.44
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nc(C)n(-c2cccc(C)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C38H55N11O5/c1-7-24(5)31(36(53)45-29(32(39)50)21-26-14-9-8-10-15-26)47-35(52)30(19-22(2)3)46-34(51)28(17-12-18-42-38(40)41)44-37(54)33-43-25(6)49(48-33)27-16-11-13-23(4)20-27/h8-11,13-16,20,22,24,28-31H,7,12,17-19,21H2,1-6H3,(H2,39,50)(H,44,54)(H,45,53)(H,46,51)(H,47,52)(H4,40,41,42)/t24-,28-,29-,30-,31-/m0/s1
• InChIKey: PYYUZHFPNHCPFF-WWMNZPEASA-N
• XLogP: 1.31
• TPSA: 254.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	7
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 N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide (CID 71719974) is N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nc(C)n(-c2cccc(C)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is PYYUZHFPNHCPFF-WWMNZPEASA-N. The full InChI is InChI=1S/C38H55N11O5/c1-7-24(5)31(36(53)45-29(32(39)50)21-26-14-9-8-10-15-26)47-35(52)30(19-22(2)3)46-34(51)28(17-12-18-42-38(40)41)44-37(54)33-43-25(6)49(48-33)27-16-11-13-23(4)20-27/h8-11,13-16,20,22,24,28-31H,7,12,17-19,21H2,1-6H3,(H2,39,50)(H,44,54)(H,45,53)(H,46,51)(H,47,52)(H4,40,41,42)/t24-,28-,29-,30-,31-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 745.93 g/mol, XLogP of 1.31, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methyl-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71719974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).