(4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C30H38N6O7 — CID 12002006

About (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 12002006) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 12002006
• Molecular Formula: C30H38N6O7
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.28
• IUPAC Name: (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CC3CCCC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H38N6O7/c1-2-43-30(42)36-16-14-35(15-17-36)29(41)22(12-13-26(38)39)32-28(40)23-19-24(33-25(37)18-20-8-6-7-9-20)34-27(31-23)21-10-4-3-5-11-21/h3-5,10-11,19-20,22H,2,6-9,12-18H2,1H3,(H,32,40)(H,38,39)(H,31,33,34,37)/t22-/m0/s1
• InChIKey: FKBMNVNRBJEQMZ-QFIPXVFZSA-N
• XLogP: 2.93
• TPSA: 171.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 12002006) is (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CC3CCCC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is FKBMNVNRBJEQMZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N6O7/c1-2-43-30(42)36-16-14-35(15-17-36)29(41)22(12-13-26(38)39)32-28(40)23-19-24(33-25(37)18-20-8-6-7-9-20)34-27(31-23)21-10-4-3-5-11-21/h3-5,10-11,19-20,22H,2,6-9,12-18H2,1H3,(H,32,40)(H,38,39)(H,31,33,34,37)/t22-/m0/s1.

What are the key properties of (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

(4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 594.67 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 12002006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).