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

C35H48N6O8 — CID 102141300

IUPACpropan-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
SMILESCC(C)OC(=O)NN(C(=O)OC(C)C)[C@@H]1CC=C[C@H]1c1cccc([C@H]2C=CC[C@@H]2N(NC(=O)OC(C)C)C(=O)OC(C)C)c1-c1ncc[nH]1
InChIInChI=1S/C35H48N6O8/c1-20(2)46-32(42)38-40(34(44)48-22(5)6)28-16-10-12-24(28)26-14-9-15-27(30(26)31-36-18-19-37-31)25-13-11-17-29(25)41(35(45)49-23(7)8)39-33(43)47-21(3)4/h9-15,18-25,28-29H,16-17H2,1-8H3,(H,36,37)(H,38,42)(H,39,43)/t24-,25+,28+,29-
InChIKeyAXMDXGWKIUFQEZ-APAYWLHNSA-N
MW680.80 g/mol
LogP6.69
Rot. Bonds9

About 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

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 (PubChem CID 102141300) has the molecular formula C35H48N6O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID102141300
Molecular FormulaC35H48N6O8
Molecular Weight680.80 g/mol
Exact Mass680.35
IUPAC Namepropan-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
SMILESCC(C)OC(=O)NN(C(=O)OC(C)C)[C@@H]1CC=C[C@H]1c1cccc([C@H]2C=CC[C@@H]2N(NC(=O)OC(C)C)C(=O)OC(C)C)c1-c1ncc[nH]1
InChIInChI=1S/C35H48N6O8/c1-20(2)46-32(42)38-40(34(44)48-22(5)6)28-16-10-12-24(28)26-14-9-15-27(30(26)31-36-18-19-37-31)25-13-11-17-29(25)41(35(45)49-23(7)8)39-33(43)47-21(3)4/h9-15,18-25,28-29H,16-17H2,1-8H3,(H,36,37)(H,38,42)(H,39,43)/t24-,25+,28+,29-
InChIKeyAXMDXGWKIUFQEZ-APAYWLHNSA-N
XLogP6.69
TPSA164.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 56.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)NN(C(=O)OC(C)C)[C@@H]1CC=C[C@H]1c1cccc([C@H]2C=CC[C@@H]2N(NC(=O)OC(C)C)C(=O)OC(C)C)c1-c1ncc[nH]1.
What is the InChIKey of 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?
The InChIKey is AXMDXGWKIUFQEZ-APAYWLHNSA-N. The full InChI is InChI=1S/C35H48N6O8/c1-20(2)46-32(42)38-40(34(44)48-22(5)6)28-16-10-12-24(28)26-14-9-15-27(30(26)31-36-18-19-37-31)25-13-11-17-29(25)41(35(45)49-23(7)8)39-33(43)47-21(3)4/h9-15,18-25,28-29H,16-17H2,1-8H3,(H,36,37)(H,38,42)(H,39,43)/t24-,25+,28+,29-.
What are the key properties of 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?
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 has a molecular weight of 680.80 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102141300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).