ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate

C29H39N5O6 — CID 67459727

IUPACethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCCCO)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H39N5O6/c1-2-39-29(38)34-17-15-33(16-18-34)28(37)23(14-8-9-19-35)31-27(36)24-20-25(40-22-12-6-7-13-22)32-26(30-24)21-10-4-3-5-11-21/h3-5,10-11,20,22-23,35H,2,6-9,12-19H2,1H3,(H,31,36)/t23-/m0/s1
InChIKeyJPRJNKRSOMQWJX-QHCPKHFHSA-N
MW553.66 g/mol
LogP3.03
Rot. Bonds11

About ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate (PubChem CID 67459727) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
PubChem CID67459727
Molecular FormulaC29H39N5O6
Molecular Weight553.66 g/mol
Exact Mass553.29
IUPAC Nameethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCCCO)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H39N5O6/c1-2-39-29(38)34-17-15-33(16-18-34)28(37)23(14-8-9-19-35)31-27(36)24-20-25(40-22-12-6-7-13-22)32-26(30-24)21-10-4-3-5-11-21/h3-5,10-11,20,22-23,35H,2,6-9,12-19H2,1H3,(H,31,36)/t23-/m0/s1
InChIKeyJPRJNKRSOMQWJX-QHCPKHFHSA-N
XLogP3.03
TPSA134.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67458394
ethyl 4-[5-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462370
ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride
CID 67460996
ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 67459587
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate
CID 67463320
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67464469
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate
CID 67458446
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
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
ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate
CID 67462229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate (CID 67459727) is ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCCCO)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate?
The InChIKey is JPRJNKRSOMQWJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-2-39-29(38)34-17-15-33(16-18-34)28(37)23(14-8-9-19-35)31-27(36)24-20-25(40-22-12-6-7-13-22)32-26(30-24)21-10-4-3-5-11-21/h3-5,10-11,20,22-23,35H,2,6-9,12-19H2,1H3,(H,31,36)/t23-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67459727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).