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

C27H35N5O6 — CID 67463976

IUPAC(4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCCCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H35N5O6/c1-3-5-11-20-18-22(29-24(28-20)19-9-7-6-8-10-19)25(35)30-21(12-13-23(33)34)26(36)31-14-16-32(17-15-31)27(37)38-4-2/h6-10,18,21H,3-5,11-17H2,1-2H3,(H,30,35)(H,33,34)/t21-/m0/s1
InChIKeyHIZOTAWTPMIDDW-NRFANRHFSA-N
MW525.61 g/mol
LogP2.75
Rot. Bonds11

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

(4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67463976) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID67463976
Molecular FormulaC27H35N5O6
Molecular Weight525.61 g/mol
Exact Mass525.26
IUPAC Name(4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCCCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H35N5O6/c1-3-5-11-20-18-22(29-24(28-20)19-9-7-6-8-10-19)25(35)30-21(12-13-23(33)34)26(36)31-14-16-32(17-15-31)27(37)38-4-2/h6-10,18,21H,3-5,11-17H2,1-2H3,(H,30,35)(H,33,34)/t21-/m0/s1
InChIKeyHIZOTAWTPMIDDW-NRFANRHFSA-N
XLogP2.75
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67463976) is (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCCCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is HIZOTAWTPMIDDW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35N5O6/c1-3-5-11-20-18-22(29-24(28-20)19-9-7-6-8-10-19)25(35)30-21(12-13-23(33)34)26(36)31-14-16-32(17-15-31)27(37)38-4-2/h6-10,18,21H,3-5,11-17H2,1-2H3,(H,30,35)(H,33,34)/t21-/m0/s1.
What are the key properties of (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 525.61 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67463976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).