N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide

C29H57N7O5 — CID 170415525

About N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide

N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide (PubChem CID 170415525) has the molecular formula C29H57N7O5 and a molecular weight of 583.82 g/mol. Its IUPAC name is N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide.

Molecular Properties

• Compound Name: N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide
• PubChem CID: 170415525
• Molecular Formula: C29H57N7O5
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.44
• IUPAC Name: N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide
• SMILES: CNCCCC(CC(=O)NC(CCCNC)CC(=O)NC(CCCNC)CC(=O)NC(CC(C)=O)CC(C)=O)NC
• InChI: InChI=1S/C29H57N7O5/c1-21(37)16-26(17-22(2)38)36-29(41)20-25(12-9-15-32-5)35-28(40)19-24(11-8-14-31-4)34-27(39)18-23(33-6)10-7-13-30-3/h23-26,30-33H,7-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)
• InChIKey: VHYFBPQHUGNROZ-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 169.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide?

The IUPAC name of N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide (CID 170415525) is N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide.

What is the SMILES notation for N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide?

The canonical SMILES for N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide is CNCCCC(CC(=O)NC(CCCNC)CC(=O)NC(CCCNC)CC(=O)NC(CC(C)=O)CC(C)=O)NC.

What is the InChIKey of N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide?

The InChIKey is VHYFBPQHUGNROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N7O5/c1-21(37)16-26(17-22(2)38)36-29(41)20-25(12-9-15-32-5)35-28(40)19-24(11-8-14-31-4)34-27(39)18-23(33-6)10-7-13-30-3/h23-26,30-33H,7-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41).

What are the key properties of N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide?

N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide has a molecular weight of 583.82 g/mol, XLogP of 0.16, 26 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide is sourced from PubChem (CID 170415525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).