ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate

C28H36N6O6 — CID 67459587

IUPACethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CNC(C)=O)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N6O6/c1-3-39-28(38)34-15-13-33(14-16-34)27(37)23(18-29-19(2)35)31-26(36)22-17-24(40-21-11-7-8-12-21)32-25(30-22)20-9-5-4-6-10-20/h4-6,9-10,17,21,23H,3,7-8,11-16,18H2,1-2H3,(H,29,35)(H,31,36)/t23-/m0/s1
InChIKeyNRQIEOZNEIXTAB-QHCPKHFHSA-N
MW552.63 g/mol
LogP2.00
Rot. Bonds9

About ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 67459587) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
PubChem CID67459587
Molecular FormulaC28H36N6O6
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC Nameethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CNC(C)=O)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N6O6/c1-3-39-28(38)34-15-13-33(14-16-34)27(37)23(18-29-19(2)35)31-26(36)22-17-24(40-21-11-7-8-12-21)32-25(30-22)20-9-5-4-6-10-20/h4-6,9-10,17,21,23H,3,7-8,11-16,18H2,1-2H3,(H,29,35)(H,31,36)/t23-/m0/s1
InChIKeyNRQIEOZNEIXTAB-QHCPKHFHSA-N
XLogP2.00
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate
CID 67463320
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-(methanesulfonamido)propanoyl]piperazine-1-carboxylate
CID 67458446
(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)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
CID 67459727
2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid
CID 67463632
(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-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate
CID 67462229
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 ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate (CID 67459587) is ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CNC(C)=O)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is NRQIEOZNEIXTAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-3-39-28(38)34-15-13-33(14-16-34)27(37)23(18-29-19(2)35)31-26(36)22-17-24(40-21-11-7-8-12-21)32-25(30-22)20-9-5-4-6-10-20/h4-6,9-10,17,21,23H,3,7-8,11-16,18H2,1-2H3,(H,29,35)(H,31,36)/t23-/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67459587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).