N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C30H38N4O5 — CID 118723835

About N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 118723835) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 118723835
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)N1CCCC1
• InChI: InChI=1S/C30H38N4O5/c1-3-4-17-24(26(35)30(39)34-18-11-12-19-34)32-27(36)21(2)31-29(38)25(20-22-13-7-5-8-14-22)33-28(37)23-15-9-6-10-16-23/h5-10,13-16,21,24-25H,3-4,11-12,17-20H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)/t21-,24-,25-/m0/s1
• InChIKey: LPYVPBGWAIJAQY-TUSQITKMSA-N
• XLogP: 2.40
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 118723835) is N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)N1CCCC1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is LPYVPBGWAIJAQY-TUSQITKMSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-3-4-17-24(26(35)30(39)34-18-11-12-19-34)32-27(36)21(2)31-29(38)25(20-22-13-7-5-8-14-22)33-28(37)23-15-9-6-10-16-23/h5-10,13-16,21,24-25H,3-4,11-12,17-20H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)/t21-,24-,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 534.66 g/mol, XLogP of 2.40, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-pyrrolidin-1-ylheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 118723835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).