(3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide

C24H34N4O5 — CID 12070238

About (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide

(3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide (PubChem CID 12070238) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
• PubChem CID: 12070238
• Molecular Formula: C24H34N4O5
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.25
• IUPAC Name: (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
• SMILES: CCCCNC(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1
• InChI: InChI=1S/C24H34N4O5/c1-5-6-12-25-24(33)26-17(16-10-8-7-9-11-16)13-18(29)27-20(14(2)3)21(30)19-15(4)22(31)28-23(19)32/h7-11,14-15,17,19-20H,5-6,12-13H2,1-4H3,(H,27,29)(H2,25,26,33)(H,28,31,32)/t15-,17-,19+,20-/m0/s1
• InChIKey: JJQDUFNNCNWZHS-UUXHPUJUSA-N
• XLogP: 1.84
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?

The IUPAC name of (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide (CID 12070238) is (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide is CCCCNC(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1.

What is the InChIKey of (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?

The InChIKey is JJQDUFNNCNWZHS-UUXHPUJUSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-5-6-12-25-24(33)26-17(16-10-8-7-9-11-16)13-18(29)27-20(14(2)3)21(30)19-15(4)22(31)28-23(19)32/h7-11,14-15,17,19-20H,5-6,12-13H2,1-4H3,(H,27,29)(H2,25,26,33)(H,28,31,32)/t15-,17-,19+,20-/m0/s1.

What are the key properties of (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?

(3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide has a molecular weight of 458.56 g/mol, XLogP of 1.84, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 12070238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).