N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide

C29H49N7O8S — CID 91135144

About N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide

N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide (PubChem CID 91135144) has the molecular formula C29H49N7O8S and a molecular weight of 655.82 g/mol. Its IUPAC name is N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide.

Molecular Properties

• Compound Name: N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
• PubChem CID: 91135144
• Molecular Formula: C29H49N7O8S
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.34
• IUPAC Name: N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
• SMILES: CCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(C)C(N)=O)c1O)C(N)=O
• InChI: InChI=1S/C29H49N7O8S/c1-4-22(37)32-13-9-7-11-20(34-23(38)5-2)28(43)35-19(27(31)42)10-6-8-14-33-24(39)12-15-36-25(40)16-21(29(36)44)45-17-18(3)26(30)41/h16,18-20,40,44H,4-15,17H2,1-3H3,(H2,30,41)(H2,31,42)(H,32,37)(H,33,39)(H,34,38)(H,35,43)
• InChIKey: ZDRBYISVIIRBIV-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 247.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?

The IUPAC name of N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide (CID 91135144) is N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide.

What is the SMILES notation for N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?

The canonical SMILES for N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide is CCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(C)C(N)=O)c1O)C(N)=O.

What is the InChIKey of N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?

The InChIKey is ZDRBYISVIIRBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N7O8S/c1-4-22(37)32-13-9-7-11-20(34-23(38)5-2)28(43)35-19(27(31)42)10-6-8-14-33-24(39)12-15-36-25(40)16-21(29(36)44)45-17-18(3)26(30)41/h16,18-20,40,44H,4-15,17H2,1-3H3,(H2,30,41)(H2,31,42)(H,32,37)(H,33,39)(H,34,38)(H,35,43).

What are the key properties of N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?

N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide has a molecular weight of 655.82 g/mol, XLogP of 0.35, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide is sourced from PubChem (CID 91135144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).