ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate

C32H42N6O8 — CID 102141299

IUPACethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@H]1CC=C[C@H]1c1cccc([C@H]2C=CC[C@@H]2N(NC(=O)OCC)C(=O)OCC)c1-c1ncc(C)[nH]1
InChIInChI=1S/C32H42N6O8/c1-6-43-29(39)35-37(31(41)45-8-3)25-17-11-13-21(25)23-15-10-16-24(27(23)28-33-19-20(5)34-28)22-14-12-18-26(22)38(32(42)46-9-4)36-30(40)44-7-2/h10-16,19,21-22,25-26H,6-9,17-18H2,1-5H3,(H,33,34)(H,35,39)(H,36,40)/t21-,22+,25+,26-
InChIKeyMBGPWDNPDOMOQK-CEWHCAETSA-N
MW638.72 g/mol
LogP5.45
Rot. Bonds9

About ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate

ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate (PubChem CID 102141299) has the molecular formula C32H42N6O8 and a molecular weight of 638.72 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
PubChem CID102141299
Molecular FormulaC32H42N6O8
Molecular Weight638.72 g/mol
Exact Mass638.31
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@H]1CC=C[C@H]1c1cccc([C@H]2C=CC[C@@H]2N(NC(=O)OCC)C(=O)OCC)c1-c1ncc(C)[nH]1
InChIInChI=1S/C32H42N6O8/c1-6-43-29(39)35-37(31(41)45-8-3)25-17-11-13-21(25)23-15-10-16-24(27(23)28-33-19-20(5)34-28)22-14-12-18-26(22)38(32(42)46-9-4)36-30(40)44-7-2/h10-16,19,21-22,25-26H,6-9,17-18H2,1-5H3,(H,33,34)(H,35,39)(H,36,40)/t21-,22+,25+,26-
InChIKeyMBGPWDNPDOMOQK-CEWHCAETSA-N
XLogP5.45
TPSA164.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate with MolForge

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
CID 135023087
ethyl N-(ethoxycarbonylamino)-N-[(1S)-2-(2-methoxyphenyl)cyclopent-3-en-1-yl]carbamate
CID 101427492
ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 135022616
propan-2-yl N-[(1R,2S)-2-[2-(1H-imidazol-2-yl)-3-[(1R,5S)-5-[propan-2-yloxycarbonyl-(propan-2-yloxycarbonylamino)amino]cyclopent-2-en-1-yl]phenyl]cyclopent-3-en-1-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102141300
ethyl N-[(1S,2S)-2-benzylcyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
CID 101430909
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 102126436
ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate
CID 134841404
ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
CID 102141302
benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 134850930
ethyl (3aR,4S,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 93080818
ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 93080821
ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate
CID 132822239

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate (CID 102141299) is ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate is CCOC(=O)NN(C(=O)OCC)[C@@H]1CC=C[C@H]1c1cccc([C@H]2C=CC[C@@H]2N(NC(=O)OCC)C(=O)OCC)c1-c1ncc(C)[nH]1.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate?
The InChIKey is MBGPWDNPDOMOQK-CEWHCAETSA-N. The full InChI is InChI=1S/C32H42N6O8/c1-6-43-29(39)35-37(31(41)45-8-3)25-17-11-13-21(25)23-15-10-16-24(27(23)28-33-19-20(5)34-28)22-14-12-18-26(22)38(32(42)46-9-4)36-30(40)44-7-2/h10-16,19,21-22,25-26H,6-9,17-18H2,1-5H3,(H,33,34)(H,35,39)(H,36,40)/t21-,22+,25+,26-.
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate?
ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate has a molecular weight of 638.72 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate is sourced from PubChem (CID 102141299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).