tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H56N6O8 — CID 70896726

IUPACtert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C50H56N6O8/c1-49(2,3)63-47(61)53-41(35-15-9-7-10-16-35)45(59)55-31-13-19-39(55)43(57)51-37-27-23-33(24-28-37)21-22-34-25-29-38(30-26-34)52-44(58)40-20-14-32-56(40)46(60)42(36-17-11-8-12-18-36)54-48(62)64-50(4,5)6/h7-12,15-18,23-30,39-42H,13-14,19-20,31-32H2,1-6H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t39-,40-,41+,42+/m0/s1
InChIKeyGNEITXKLMFAZDV-ATUXXYJQSA-N
MW869.03 g/mol
LogP7.48
Rot. Bonds10

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

tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70896726) has the molecular formula C50H56N6O8 and a molecular weight of 869.03 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID70896726
Molecular FormulaC50H56N6O8
Molecular Weight869.03 g/mol
Exact Mass868.42
IUPAC Nametert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C50H56N6O8/c1-49(2,3)63-47(61)53-41(35-15-9-7-10-16-35)45(59)55-31-13-19-39(55)43(57)51-37-27-23-33(24-28-37)21-22-34-25-29-38(30-26-34)52-44(58)40-20-14-32-56(40)46(60)42(36-17-11-8-12-18-36)54-48(62)64-50(4,5)6/h7-12,15-18,23-30,39-42H,13-14,19-20,31-32H2,1-6H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t39-,40-,41+,42+/m0/s1
InChIKeyGNEITXKLMFAZDV-ATUXXYJQSA-N
XLogP7.48
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.03
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 70896726) is tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is GNEITXKLMFAZDV-ATUXXYJQSA-N. The full InChI is InChI=1S/C50H56N6O8/c1-49(2,3)63-47(61)53-41(35-15-9-7-10-16-35)45(59)55-31-13-19-39(55)43(57)51-37-27-23-33(24-28-37)21-22-34-25-29-38(30-26-34)52-44(58)40-20-14-32-56(40)46(60)42(36-17-11-8-12-18-36)54-48(62)64-50(4,5)6/h7-12,15-18,23-30,39-42H,13-14,19-20,31-32H2,1-6H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t39-,40-,41+,42+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 869.03 g/mol, XLogP of 7.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70896726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).