ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H48N6O8 — CID 59266581

IUPACethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OCC)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C46H48N6O8/c1-3-59-45(57)49-39(33-13-7-5-8-14-33)43(55)51-29-11-17-37(51)41(53)47-35-25-21-31(22-26-35)19-20-32-23-27-36(28-24-32)48-42(54)38-18-12-30-52(38)44(56)40(50-46(58)60-4-2)34-15-9-6-10-16-34/h5-10,13-16,21-28,37-40H,3-4,11-12,17-18,29-30H2,1-2H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58)/t37-,38-,39+,40+/m0/s1
InChIKeyYYYVRVYGDJOEOW-JPYDVTDNSA-N
MW812.92 g/mol
LogP5.92
Rot. Bonds12

About ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59266581) has the molecular formula C46H48N6O8 and a molecular weight of 812.92 g/mol. Its IUPAC name is ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59266581
Molecular FormulaC46H48N6O8
Molecular Weight812.92 g/mol
Exact Mass812.35
IUPAC Nameethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OCC)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C46H48N6O8/c1-3-59-45(57)49-39(33-13-7-5-8-14-33)43(55)51-29-11-17-37(51)41(53)47-35-25-21-31(22-26-35)19-20-32-23-27-36(28-24-32)48-42(54)38-18-12-30-52(38)44(56)40(50-46(58)60-4-2)34-15-9-6-10-16-34/h5-10,13-16,21-28,37-40H,3-4,11-12,17-18,29-30H2,1-2H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58)/t37-,38-,39+,40+/m0/s1
InChIKeyYYYVRVYGDJOEOW-JPYDVTDNSA-N
XLogP5.92
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.92
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59266581) is ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OCC)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is YYYVRVYGDJOEOW-JPYDVTDNSA-N. The full InChI is InChI=1S/C46H48N6O8/c1-3-59-45(57)49-39(33-13-7-5-8-14-33)43(55)51-29-11-17-37(51)41(53)47-35-25-21-31(22-26-35)19-20-32-23-27-36(28-24-32)48-42(54)38-18-12-30-52(38)44(56)40(50-46(58)60-4-2)34-15-9-6-10-16-34/h5-10,13-16,21-28,37-40H,3-4,11-12,17-18,29-30H2,1-2H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58)/t37-,38-,39+,40+/m0/s1.
What are the key properties of ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 812.92 g/mol, XLogP of 5.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59266581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).