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

C29H37N5O7 — CID 67458394

IUPAC(4S)-4-[(6-cyclohexyloxy-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(OC3CCCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H37N5O7/c1-2-40-29(39)34-17-15-33(16-18-34)28(38)22(13-14-25(35)36)31-27(37)23-19-24(41-21-11-7-4-8-12-21)32-26(30-23)20-9-5-3-6-10-20/h3,5-6,9-10,19,21-22H,2,4,7-8,11-18H2,1H3,(H,31,37)(H,35,36)/t22-/m0/s1
InChIKeyURNXEXSUNKDGBF-QFIPXVFZSA-N
MW567.64 g/mol
LogP3.12
Rot. Bonds10

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

(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67458394) has the molecular formula C29H37N5O7 and a molecular weight of 567.64 g/mol. Its IUPAC name is (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID67458394
Molecular FormulaC29H37N5O7
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC Name(4S)-4-[(6-cyclohexyloxy-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(OC3CCCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H37N5O7/c1-2-40-29(39)34-17-15-33(16-18-34)28(38)22(13-14-25(35)36)31-27(37)23-19-24(41-21-11-7-4-8-12-21)32-26(30-23)20-9-5-3-6-10-20/h3,5-6,9-10,19,21-22H,2,4,7-8,11-18H2,1H3,(H,31,37)(H,35,36)/t22-/m0/s1
InChIKeyURNXEXSUNKDGBF-QFIPXVFZSA-N
XLogP3.12
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[5-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462370
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67464469
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
CID 67444124
(4S)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[4-(2,2-dimethylpropoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 67460606
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
CID 67459727
ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride
CID 67460996
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate
CID 67463320
ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 67459587
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate
CID 67458446
2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid
CID 67463632
ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 24937431

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67458394) is (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(6-cyclohexyloxy-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(OC3CCCCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is URNXEXSUNKDGBF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N5O7/c1-2-40-29(39)34-17-15-33(16-18-34)28(38)22(13-14-25(35)36)31-27(37)23-19-24(41-21-11-7-4-8-12-21)32-26(30-23)20-9-5-3-6-10-20/h3,5-6,9-10,19,21-22H,2,4,7-8,11-18H2,1H3,(H,31,37)(H,35,36)/t22-/m0/s1.
What are the key properties of (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 567.64 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67458394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).