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

C29H38N6O7 — CID 11949423

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 11949423) has the molecular formula C29H38N6O7 and a molecular weight of 582.66 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 11949423
• Molecular Formula: C29H38N6O7
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.28
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@@H]3COC)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C29H38N6O7/c1-3-42-29(40)34-16-14-33(15-17-34)28(39)22(11-12-25(36)37)31-27(38)23-18-24(35-13-7-10-21(35)19-41-2)32-26(30-23)20-8-5-4-6-9-20/h4-6,8-9,18,21-22H,3,7,10-17,19H2,1-2H3,(H,31,38)(H,36,37)/t21-,22+/m1/s1
• InChIKey: YDWUBTNYJQSCJQ-YADHBBJMSA-N
• XLogP: 2.02
• TPSA: 154.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 11949423) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@@H]3COC)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is YDWUBTNYJQSCJQ-YADHBBJMSA-N. The full InChI is InChI=1S/C29H38N6O7/c1-3-42-29(40)34-16-14-33(15-17-34)28(39)22(11-12-25(36)37)31-27(38)23-18-24(35-13-7-10-21(35)19-41-2)32-26(30-23)20-8-5-4-6-9-20/h4-6,8-9,18,21-22H,3,7,10-17,19H2,1-2H3,(H,31,38)(H,36,37)/t21-,22+/m1/s1.

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 582.66 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11949423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).