N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C28H41N7O6 — CID 170898534

About N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 170898534) has the molecular formula C28H41N7O6 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 170898534
• Molecular Formula: C28H41N7O6
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.31
• IUPAC Name: N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C28H41N7O6/c1-18(2)25(34-22(37)8-4-3-5-16-35-23(38)13-14-24(35)39)27(41)33-21(7-6-15-31-28(29)30)26(40)32-20-11-9-19(17-36)10-12-20/h9-14,18,21,25,36H,3-8,15-17H2,1-2H3,(H,32,40)(H,33,41)(H,34,37)(H4,29,30,31)/t21-,25-/m0/s1
• InChIKey: PZRALCAFBWLJEC-OFVILXPXSA-N
• XLogP: 0.28
• TPSA: 209.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 170898534) is N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is PZRALCAFBWLJEC-OFVILXPXSA-N. The full InChI is InChI=1S/C28H41N7O6/c1-18(2)25(34-22(37)8-4-3-5-16-35-23(38)13-14-24(35)39)27(41)33-21(7-6-15-31-28(29)30)26(40)32-20-11-9-19(17-36)10-12-20/h9-14,18,21,25,36H,3-8,15-17H2,1-2H3,(H,32,40)(H,33,41)(H,34,37)(H4,29,30,31)/t21-,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 571.68 g/mol, XLogP of 0.28, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 170898534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).