ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate

C38H47N5O6S — CID 91105575

IUPACethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
SMILESCCOC(=O)CNC(C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=NC(=O)OCC2CCCCC2)s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H47N5O6S/c1-2-48-32(44)24-40-34(33(27-15-8-4-9-16-27)28-17-10-5-11-18-28)37(46)43-22-12-19-30(43)36(45)41-23-29-20-21-31(50-29)35(39)42-38(47)49-25-26-13-6-3-7-14-26/h4-5,8-11,15-18,20-21,26,30,33-34,40H,2-3,6-7,12-14,19,22-25H2,1H3,(H,41,45)(H2,39,42,47)/t30-,34?/m0/s1
InChIKeyHMRCYPWBDOVIEG-LUWJBUJKSA-N
MW701.89 g/mol
LogP5.13
Rot. Bonds14

About ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate

ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate (PubChem CID 91105575) has the molecular formula C38H47N5O6S and a molecular weight of 701.89 g/mol. Its IUPAC name is ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
PubChem CID91105575
Molecular FormulaC38H47N5O6S
Molecular Weight701.89 g/mol
Exact Mass701.32
IUPAC Nameethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
SMILESCCOC(=O)CNC(C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=NC(=O)OCC2CCCCC2)s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H47N5O6S/c1-2-48-32(44)24-40-34(33(27-15-8-4-9-16-27)28-17-10-5-11-18-28)37(46)43-22-12-19-30(43)36(45)41-23-29-20-21-31(50-29)35(39)42-38(47)49-25-26-13-6-3-7-14-26/h4-5,8-11,15-18,20-21,26,30,33-34,40H,2-3,6-7,12-14,19,22-25H2,1H3,(H,41,45)(H2,39,42,47)/t30-,34?/m0/s1
InChIKeyHMRCYPWBDOVIEG-LUWJBUJKSA-N
XLogP5.13
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.89
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate (CID 91105575) is ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate is CCOC(=O)CNC(C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=NC(=O)OCC2CCCCC2)s1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?
The InChIKey is HMRCYPWBDOVIEG-LUWJBUJKSA-N. The full InChI is InChI=1S/C38H47N5O6S/c1-2-48-32(44)24-40-34(33(27-15-8-4-9-16-27)28-17-10-5-11-18-28)37(46)43-22-12-19-30(43)36(45)41-23-29-20-21-31(50-29)35(39)42-38(47)49-25-26-13-6-3-7-14-26/h4-5,8-11,15-18,20-21,26,30,33-34,40H,2-3,6-7,12-14,19,22-25H2,1H3,(H,41,45)(H2,39,42,47)/t30-,34?/m0/s1.
What are the key properties of ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?
ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate has a molecular weight of 701.89 g/mol, XLogP of 5.13, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate is sourced from PubChem (CID 91105575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).