(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid

C27H34N6O7 — CID 67460268

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N[C@@H]3CCOC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N6O7/c1-2-40-27(38)33-13-11-32(12-14-33)26(37)20(8-9-23(34)35)30-25(36)21-16-22(28-19-10-15-39-17-19)31-24(29-21)18-6-4-3-5-7-18/h3-7,16,19-20H,2,8-15,17H2,1H3,(H,30,36)(H,34,35)(H,28,29,31)/t19-,20+/m1/s1
InChIKeyTUFDACIRTOGMHR-UXHICEINSA-N
MW554.60 g/mol
LogP1.61
Rot. Bonds10

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 67460268) has the molecular formula C27H34N6O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid
PubChem CID67460268
Molecular FormulaC27H34N6O7
Molecular Weight554.60 g/mol
Exact Mass554.25
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N[C@@H]3CCOC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N6O7/c1-2-40-27(38)33-13-11-32(12-14-33)26(37)20(8-9-23(34)35)30-25(36)21-16-22(28-19-10-15-39-17-19)31-24(29-21)18-6-4-3-5-7-18/h3-7,16,19-20H,2,8-15,17H2,1H3,(H,30,36)(H,34,35)(H,28,29,31)/t19-,20+/m1/s1
InChIKeyTUFDACIRTOGMHR-UXHICEINSA-N
XLogP1.61
TPSA163.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid (CID 67460268) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N[C@@H]3CCOC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is TUFDACIRTOGMHR-UXHICEINSA-N. The full InChI is InChI=1S/C27H34N6O7/c1-2-40-27(38)33-13-11-32(12-14-33)26(37)20(8-9-23(34)35)30-25(36)21-16-22(28-19-10-15-39-17-19)31-24(29-21)18-6-4-3-5-7-18/h3-7,16,19-20H,2,8-15,17H2,1H3,(H,30,36)(H,34,35)(H,28,29,31)/t19-,20+/m1/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 554.60 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-[[(3R)-oxolan-3-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 67460268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).