N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C24H39N3O7 — CID 138576889

About N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 138576889) has the molecular formula C24H39N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 138576889
• Molecular Formula: C24H39N3O7
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.28
• IUPAC Name: N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-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](CCC(O)O)C(=O)C(C)(C)C
• InChI: InChI=1S/C24H39N3O7/c1-15(2)21(23(34)25-16(10-13-20(31)32)22(33)24(3,4)5)26-17(28)9-7-6-8-14-27-18(29)11-12-19(27)30/h11-12,15-16,20-21,31-32H,6-10,13-14H2,1-5H3,(H,25,34)(H,26,28)/t16-,21-/m0/s1
• InChIKey: KSOTYFKJLADNBG-KKSFZXQISA-N
• XLogP: 0.80
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 138576889) is N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-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](CCC(O)O)C(=O)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is KSOTYFKJLADNBG-KKSFZXQISA-N. The full InChI is InChI=1S/C24H39N3O7/c1-15(2)21(23(34)25-16(10-13-20(31)32)22(33)24(3,4)5)26-17(28)9-7-6-8-14-27-18(29)11-12-19(27)30/h11-12,15-16,20-21,31-32H,6-10,13-14H2,1-5H3,(H,25,34)(H,26,28)/t16-,21-/m0/s1.

What are the key properties of N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 481.59 g/mol, XLogP of 0.80, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 138576889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).