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

C36H38N6O6 — CID 67459527

IUPACethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)OC)cc2)NC(=O)c2cc(NCc3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H38N6O6/c1-3-48-36(46)42-20-18-41(19-21-42)34(44)30(22-25-14-16-28(17-15-25)35(45)47-2)39-33(43)29-23-31(37-24-26-10-6-4-7-11-26)40-32(38-29)27-12-8-5-9-13-27/h4-17,23,30H,3,18-22,24H2,1-2H3,(H,39,43)(H,37,38,40)/t30-/m0/s1
InChIKeyNWMULNGCLDTXMZ-PMERELPUSA-N
MW650.74 g/mol
LogP4.18
Rot. Bonds11

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

ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 67459527) has the molecular formula C36H38N6O6 and a molecular weight of 650.74 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID67459527
Molecular FormulaC36H38N6O6
Molecular Weight650.74 g/mol
Exact Mass650.29
IUPAC Nameethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)OC)cc2)NC(=O)c2cc(NCc3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H38N6O6/c1-3-48-36(46)42-20-18-41(19-21-42)34(44)30(22-25-14-16-28(17-15-25)35(45)47-2)39-33(43)29-23-31(37-24-26-10-6-4-7-11-26)40-32(38-29)27-12-8-5-9-13-27/h4-17,23,30H,3,18-22,24H2,1-2H3,(H,39,43)(H,37,38,40)/t30-/m0/s1
InChIKeyNWMULNGCLDTXMZ-PMERELPUSA-N
XLogP4.18
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.74
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate (CID 67459527) is ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)OC)cc2)NC(=O)c2cc(NCc3ccccc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is NWMULNGCLDTXMZ-PMERELPUSA-N. The full InChI is InChI=1S/C36H38N6O6/c1-3-48-36(46)42-20-18-41(19-21-42)34(44)30(22-25-14-16-28(17-15-25)35(45)47-2)39-33(43)29-23-31(37-24-26-10-6-4-7-11-26)40-32(38-29)27-12-8-5-9-13-27/h4-17,23,30H,3,18-22,24H2,1-2H3,(H,39,43)(H,37,38,40)/t30-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 650.74 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67459527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).