(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide

C27H40N4O5 — CID 164532071

About (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide

(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide (PubChem CID 164532071) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide
• PubChem CID: 164532071
• Molecular Formula: C27H40N4O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.30
• IUPAC Name: (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide
• SMILES: CC(C)(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C27H40N4O5/c1-27(2,3)16-21(30-22(32)12-9-17-7-5-4-6-8-17)25(35)31-20(15-18-13-14-28-24(18)34)23(33)26(36)29-19-10-11-19/h4-8,18-21,23,33H,9-16H2,1-3H3,(H,28,34)(H,29,36)(H,30,32)(H,31,35)/t18-,20?,21-,23?/m0/s1
• InChIKey: SDHLQISWNVJNQM-ZFQANFLFSA-N
• XLogP: 1.19
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide?

The IUPAC name of (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide (CID 164532071) is (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide.

What is the SMILES notation for (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide?

The canonical SMILES for (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide is CC(C)(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C(O)C(=O)NC1CC1.

What is the InChIKey of (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide?

The InChIKey is SDHLQISWNVJNQM-ZFQANFLFSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-27(2,3)16-21(30-22(32)12-9-17-7-5-4-6-8-17)25(35)31-20(15-18-13-14-28-24(18)34)23(33)26(36)29-19-10-11-19/h4-8,18-21,23,33H,9-16H2,1-3H3,(H,28,34)(H,29,36)(H,30,32)(H,31,35)/t18-,20?,21-,23?/m0/s1.

What are the key properties of (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide?

(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide has a molecular weight of 500.64 g/mol, XLogP of 1.19, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide is sourced from PubChem (CID 164532071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).