[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid

C28H38N5O8P — CID 42630489

About [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid

[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 42630489) has the molecular formula C28H38N5O8P and a molecular weight of 603.61 g/mol. Its IUPAC name is [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 42630489
• Molecular Formula: C28H38N5O8P
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.25
• IUPAC Name: [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc([C@H]3C[C@@H]3COC)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H38N5O8P/c1-3-4-14-41-28(36)33-12-10-32(11-13-33)27(35)24(18-42(37,38)39)31-26(34)23-16-22(21-15-20(21)17-40-2)29-25(30-23)19-8-6-5-7-9-19/h5-9,16,20-21,24H,3-4,10-15,17-18H2,1-2H3,(H,31,34)(H2,37,38,39)/t20-,21+,24+/m1/s1
• InChIKey: FAIKKQYAHATSDJ-DPLHUUCSSA-N
• XLogP: 2.25
• TPSA: 171.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid (CID 42630489) is [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid.

What is the SMILES notation for [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The canonical SMILES for [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc([C@H]3C[C@@H]3COC)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The InChIKey is FAIKKQYAHATSDJ-DPLHUUCSSA-N. The full InChI is InChI=1S/C28H38N5O8P/c1-3-4-14-41-28(36)33-12-10-32(11-13-33)27(35)24(18-42(37,38)39)31-26(34)23-16-22(21-15-20(21)17-40-2)29-25(30-23)19-8-6-5-7-9-19/h5-9,16,20-21,24H,3-4,10-15,17-18H2,1-2H3,(H,31,34)(H2,37,38,39)/t20-,21+,24+/m1/s1.

What are the key properties of [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 603.61 g/mol, XLogP of 2.25, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 42630489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).