[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid

C28H40N5O8P — CID 152671768

IUPAC[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid
SMILESCCCCOC(=O)N1CCN(CCCCC(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(OC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H40N5O8P/c1-3-4-18-41-28(36)33-16-14-32(15-17-33)13-9-8-12-24(34)23(20-42(37,38)39)30-27(35)22-19-25(40-2)31-26(29-22)21-10-6-5-7-11-21/h5-7,10-11,19,23H,3-4,8-9,12-18,20H2,1-2H3,(H,30,35)(H2,37,38,39)/t23-/m0/s1
InChIKeyZLRQVWJVGQXZGC-QHCPKHFHSA-N
MW605.63 g/mol
LogP2.72
Rot. Bonds15

About [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid

[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid (PubChem CID 152671768) has the molecular formula C28H40N5O8P and a molecular weight of 605.63 g/mol. Its IUPAC name is [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid.

Molecular Properties

Compound Name[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid
PubChem CID152671768
Molecular FormulaC28H40N5O8P
Molecular Weight605.63 g/mol
Exact Mass605.26
IUPAC Name[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid
SMILESCCCCOC(=O)N1CCN(CCCCC(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(OC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H40N5O8P/c1-3-4-18-41-28(36)33-16-14-32(15-17-33)13-9-8-12-24(34)23(20-42(37,38)39)30-27(35)22-19-25(40-2)31-26(29-22)21-10-6-5-7-11-21/h5-7,10-11,19,23H,3-4,8-9,12-18,20H2,1-2H3,(H,30,35)(H2,37,38,39)/t23-/m0/s1
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XLogP2.72
TPSA171.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.63
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid?
The IUPAC name of [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid (CID 152671768) is [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid.
What is the SMILES notation for [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid?
The canonical SMILES for [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid is CCCCOC(=O)N1CCN(CCCCC(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(OC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid?
The InChIKey is ZLRQVWJVGQXZGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H40N5O8P/c1-3-4-18-41-28(36)33-16-14-32(15-17-33)13-9-8-12-24(34)23(20-42(37,38)39)30-27(35)22-19-25(40-2)31-26(29-22)21-10-6-5-7-11-21/h5-7,10-11,19,23H,3-4,8-9,12-18,20H2,1-2H3,(H,30,35)(H2,37,38,39)/t23-/m0/s1.
What are the key properties of [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid?
[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid has a molecular weight of 605.63 g/mol, XLogP of 2.72, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid is sourced from PubChem (CID 152671768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).