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

C24H39N5O7 — CID 155302718

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

N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 155302718) has the molecular formula C24H39N5O7 and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 155302718
• Molecular Formula: C24H39N5O7
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.28
• IUPAC Name: N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CC(C)(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCO)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C24H39N5O7/c1-24(2,3)21(34)16(8-7-13-26-23(25)36)28-22(35)17(12-15-30)27-18(31)9-5-4-6-14-29-19(32)10-11-20(29)33/h10-11,16-17,30H,4-9,12-15H2,1-3H3,(H,27,31)(H,28,35)(H3,25,26,36)/t16-,17-/m0/s1
• InChIKey: LPLZYYOXMGMOTN-IRXDYDNUSA-N
• XLogP: -0.11
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 155302718) is N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

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

The canonical SMILES for N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(C)(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCO)NC(=O)CCCCCN1C(=O)C=CC1=O.

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

The InChIKey is LPLZYYOXMGMOTN-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H39N5O7/c1-24(2,3)21(34)16(8-7-13-26-23(25)36)28-22(35)17(12-15-30)27-18(31)9-5-4-6-14-29-19(32)10-11-20(29)33/h10-11,16-17,30H,4-9,12-15H2,1-3H3,(H,27,31)(H,28,35)(H3,25,26,36)/t16-,17-/m0/s1.

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

N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 509.60 g/mol, XLogP of -0.11, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 155302718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).