(2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C42H52N8O6 — CID 118718409

IUPAC(2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCCc1ccccn1
InChIInChI=1S/C42H52N8O6/c1-3-27(2)38(42(56)45-22-20-30-15-9-10-21-44-30)49-41(55)35-17-11-23-50(35)26-36(51)33(24-28-12-5-4-6-13-28)47-40(54)34(25-37(43)52)48-39(53)32-19-18-29-14-7-8-16-31(29)46-32/h4-10,12-16,18-19,21,27,33-36,38,51H,3,11,17,20,22-26H2,1-2H3,(H2,43,52)(H,45,56)(H,47,54)(H,48,53)(H,49,55)/t27-,33-,34-,35?,36+,38-/m0/s1
InChIKeyIFXYFJYLXAUGGL-FIEFRQEWSA-N
MW764.93 g/mol
LogP2.05
Rot. Bonds19

About (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 118718409) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID118718409
Molecular FormulaC42H52N8O6
Molecular Weight764.93 g/mol
Exact Mass764.40
IUPAC Name(2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCCc1ccccn1
InChIInChI=1S/C42H52N8O6/c1-3-27(2)38(42(56)45-22-20-30-15-9-10-21-44-30)49-41(55)35-17-11-23-50(35)26-36(51)33(24-28-12-5-4-6-13-28)47-40(54)34(25-37(43)52)48-39(53)32-19-18-29-14-7-8-16-31(29)46-32/h4-10,12-16,18-19,21,27,33-36,38,51H,3,11,17,20,22-26H2,1-2H3,(H2,43,52)(H,45,56)(H,47,54)(H,48,53)(H,49,55)/t27-,33-,34-,35?,36+,38-/m0/s1
InChIKeyIFXYFJYLXAUGGL-FIEFRQEWSA-N
XLogP2.05
TPSA208.74 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (CID 118718409) is (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCCc1ccccn1.
What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is IFXYFJYLXAUGGL-FIEFRQEWSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-3-27(2)38(42(56)45-22-20-30-15-9-10-21-44-30)49-41(55)35-17-11-23-50(35)26-36(51)33(24-28-12-5-4-6-13-28)47-40(54)34(25-37(43)52)48-39(53)32-19-18-29-14-7-8-16-31(29)46-32/h4-10,12-16,18-19,21,27,33-36,38,51H,3,11,17,20,22-26H2,1-2H3,(H2,43,52)(H,45,56)(H,47,54)(H,48,53)(H,49,55)/t27-,33-,34-,35?,36+,38-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 764.93 g/mol, XLogP of 2.05, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 118718409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).