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

C46H52N6O4 — CID 59266662

IUPAC(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCCN(C)C(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N(C)CC)cc2)cc1)c1ccccc1
InChIInChI=1S/C46H52N6O4/c1-5-49(3)41(35-15-9-7-10-16-35)45(55)51-31-13-19-39(51)43(53)47-37-27-23-33(24-28-37)21-22-34-25-29-38(30-26-34)48-44(54)40-20-14-32-52(40)46(56)42(50(4)6-2)36-17-11-8-12-18-36/h7-12,15-18,23-30,39-42H,5-6,13-14,19-20,31-32H2,1-4H3,(H,47,53)(H,48,54)/t39-,40-,41?,42?/m0/s1
InChIKeyUZBUAIXFYOARAA-YZNAZWRISA-N
MW752.96 g/mol
LogP6.33
Rot. Bonds12

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

(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 59266662) has the molecular formula C46H52N6O4 and a molecular weight of 752.96 g/mol. Its IUPAC name is (2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID59266662
Molecular FormulaC46H52N6O4
Molecular Weight752.96 g/mol
Exact Mass752.41
IUPAC Name(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCCN(C)C(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N(C)CC)cc2)cc1)c1ccccc1
InChIInChI=1S/C46H52N6O4/c1-5-49(3)41(35-15-9-7-10-16-35)45(55)51-31-13-19-39(51)43(53)47-37-27-23-33(24-28-37)21-22-34-25-29-38(30-26-34)48-44(54)40-20-14-32-52(40)46(56)42(50(4)6-2)36-17-11-8-12-18-36/h7-12,15-18,23-30,39-42H,5-6,13-14,19-20,31-32H2,1-4H3,(H,47,53)(H,48,54)/t39-,40-,41?,42?/m0/s1
InChIKeyUZBUAIXFYOARAA-YZNAZWRISA-N
XLogP6.33
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 56.33
H-Bond Donors ≤ 52
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-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 59266662) is (2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is CCN(C)C(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N(C)CC)cc2)cc1)c1ccccc1.
What is the InChIKey of (2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is UZBUAIXFYOARAA-YZNAZWRISA-N. The full InChI is InChI=1S/C46H52N6O4/c1-5-49(3)41(35-15-9-7-10-16-35)45(55)51-31-13-19-39(51)43(53)47-37-27-23-33(24-28-37)21-22-34-25-29-38(30-26-34)48-44(54)40-20-14-32-52(40)46(56)42(50(4)6-2)36-17-11-8-12-18-36/h7-12,15-18,23-30,39-42H,5-6,13-14,19-20,31-32H2,1-4H3,(H,47,53)(H,48,54)/t39-,40-,41?,42?/m0/s1.
What are the key properties of (2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 752.96 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59266662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).