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

C30H32N6O7 — CID 12002005

IUPAC(4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H32N6O7/c1-2-43-30(42)36-17-15-35(16-18-36)29(41)22(13-14-25(37)38)32-28(40)23-19-24(34-27(39)21-11-7-4-8-12-21)33-26(31-23)20-9-5-3-6-10-20/h3-12,19,22H,2,13-18H2,1H3,(H,32,40)(H,37,38)(H,31,33,34,39)/t22-/m0/s1
InChIKeyGJPAJAUMHIACEQ-QFIPXVFZSA-N
MW588.62 g/mol
LogP2.66
Rot. Bonds10

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

(4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 12002005) has the molecular formula C30H32N6O7 and a molecular weight of 588.62 g/mol. Its IUPAC name is (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID12002005
Molecular FormulaC30H32N6O7
Molecular Weight588.62 g/mol
Exact Mass588.23
IUPAC Name(4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H32N6O7/c1-2-43-30(42)36-17-15-35(16-18-36)29(41)22(13-14-25(37)38)32-28(40)23-19-24(34-27(39)21-11-7-4-8-12-21)33-26(31-23)20-9-5-3-6-10-20/h3-12,19,22H,2,13-18H2,1H3,(H,32,40)(H,37,38)(H,31,33,34,39)/t22-/m0/s1
InChIKeyGJPAJAUMHIACEQ-QFIPXVFZSA-N
XLogP2.66
TPSA171.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 12002005) is (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)c3ccccc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is GJPAJAUMHIACEQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32N6O7/c1-2-43-30(42)36-17-15-35(16-18-36)29(41)22(13-14-25(37)38)32-28(40)23-19-24(34-27(39)21-11-7-4-8-12-21)33-26(31-23)20-9-5-3-6-10-20/h3-12,19,22H,2,13-18H2,1H3,(H,32,40)(H,37,38)(H,31,33,34,39)/t22-/m0/s1.
What are the key properties of (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 588.62 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 12002005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).