4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid

C24H31N6O8P — CID 134366834

IUPAC4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid
SMILESCO[C@H]1CCN(c2cc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)N3CCN(C(=O)O)CC3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C24H31N6O8P/c1-38-17-7-8-30(14-17)20-13-18(25-21(27-20)16-5-3-2-4-6-16)22(31)26-19(15-39(35,36)37)23(32)28-9-11-29(12-10-28)24(33)34/h2-6,13,17,19H,7-12,14-15H2,1H3,(H,26,31)(H,33,34)(H2,35,36,37)/t17-,19-/m0/s1
InChIKeyQLLJEAOUZRHJPL-HKUYNNGSSA-N
MW562.52 g/mol
LogP0.47
Rot. Bonds8

About 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid

4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid (PubChem CID 134366834) has the molecular formula C24H31N6O8P and a molecular weight of 562.52 g/mol. Its IUPAC name is 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid
PubChem CID134366834
Molecular FormulaC24H31N6O8P
Molecular Weight562.52 g/mol
Exact Mass562.19
IUPAC Name4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid
SMILESCO[C@H]1CCN(c2cc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)N3CCN(C(=O)O)CC3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C24H31N6O8P/c1-38-17-7-8-30(14-17)20-13-18(25-21(27-20)16-5-3-2-4-6-16)22(31)26-19(15-39(35,36)37)23(32)28-9-11-29(12-10-28)24(33)34/h2-6,13,17,19H,7-12,14-15H2,1H3,(H,26,31)(H,33,34)(H2,35,36,37)/t17-,19-/m0/s1
InChIKeyQLLJEAOUZRHJPL-HKUYNNGSSA-N
XLogP0.47
TPSA185.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid (CID 134366834) is 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid is CO[C@H]1CCN(c2cc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)N3CCN(C(=O)O)CC3)nc(-c3ccccc3)n2)C1.
What is the InChIKey of 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid?
The InChIKey is QLLJEAOUZRHJPL-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H31N6O8P/c1-38-17-7-8-30(14-17)20-13-18(25-21(27-20)16-5-3-2-4-6-16)22(31)26-19(15-39(35,36)37)23(32)28-9-11-29(12-10-28)24(33)34/h2-6,13,17,19H,7-12,14-15H2,1H3,(H,26,31)(H,33,34)(H2,35,36,37)/t17-,19-/m0/s1.
What are the key properties of 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid?
4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid has a molecular weight of 562.52 g/mol, XLogP of 0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134366834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).