(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

C48H52N6O6 — CID 59266645

IUPAC(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)C(C)C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C48H52N6O6/c1-31(2)43(55)51-41(35-13-7-5-8-14-35)47(59)53-29-11-17-39(53)45(57)49-37-25-21-33(22-26-37)19-20-34-23-27-38(28-24-34)50-46(58)40-18-12-30-54(40)48(60)42(52-44(56)32(3)4)36-15-9-6-10-16-36/h5-10,13-16,21-28,31-32,39-42H,11-12,17-18,29-30H2,1-4H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t39-,40-,41+,42+/m0/s1
InChIKeyGJZCWMUEWFKFOT-ATUXXYJQSA-N
MW808.98 g/mol
LogP5.97
Rot. Bonds12

About (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 59266645) has the molecular formula C48H52N6O6 and a molecular weight of 808.98 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID59266645
Molecular FormulaC48H52N6O6
Molecular Weight808.98 g/mol
Exact Mass808.39
IUPAC Name(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)C(C)C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C48H52N6O6/c1-31(2)43(55)51-41(35-13-7-5-8-14-35)47(59)53-29-11-17-39(53)45(57)49-37-25-21-33(22-26-37)19-20-34-23-27-38(28-24-34)50-46(58)40-18-12-30-54(40)48(60)42(52-44(56)32(3)4)36-15-9-6-10-16-36/h5-10,13-16,21-28,31-32,39-42H,11-12,17-18,29-30H2,1-4H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t39-,40-,41+,42+/m0/s1
InChIKeyGJZCWMUEWFKFOT-ATUXXYJQSA-N
XLogP5.97
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 59266645) is (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is CC(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)C(C)C)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GJZCWMUEWFKFOT-ATUXXYJQSA-N. The full InChI is InChI=1S/C48H52N6O6/c1-31(2)43(55)51-41(35-13-7-5-8-14-35)47(59)53-29-11-17-39(53)45(57)49-37-25-21-33(22-26-37)19-20-34-23-27-38(28-24-34)50-46(58)40-18-12-30-54(40)48(60)42(52-44(56)32(3)4)36-15-9-6-10-16-36/h5-10,13-16,21-28,31-32,39-42H,11-12,17-18,29-30H2,1-4H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t39-,40-,41+,42+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 808.98 g/mol, XLogP of 5.97, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59266645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).