(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide

C36H49N7O6 — CID 5480855

IUPAC(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide
SMILESCCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C36H49N7O6/c1-6-23(7-2)40-32(46)18-24(36(3,4)5)33(47)39-21-30(44)27(17-22-13-9-8-10-14-22)42-34(48)28(19-31(37)45)43-35(49)29-20-38-25-15-11-12-16-26(25)41-29/h8-16,20,23-24,27-28,30,44H,6-7,17-19,21H2,1-5H3,(H2,37,45)(H,39,47)(H,40,46)(H,42,48)(H,43,49)/t24-,27-,28-,30+/m0/s1
InChIKeyKEYGVCKWMFAJLI-CGQUYWBPSA-N
MW675.83 g/mol
LogP2.17
Rot. Bonds17

About (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide

(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide (PubChem CID 5480855) has the molecular formula C36H49N7O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide.

Molecular Properties

Compound Name(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide
PubChem CID5480855
Molecular FormulaC36H49N7O6
Molecular Weight675.83 g/mol
Exact Mass675.37
IUPAC Name(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide
SMILESCCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C36H49N7O6/c1-6-23(7-2)40-32(46)18-24(36(3,4)5)33(47)39-21-30(44)27(17-22-13-9-8-10-14-22)42-34(48)28(19-31(37)45)43-35(49)29-20-38-25-15-11-12-16-26(25)41-29/h8-16,20,23-24,27-28,30,44H,6-7,17-19,21H2,1-5H3,(H2,37,45)(H,39,47)(H,40,46)(H,42,48)(H,43,49)/t24-,27-,28-,30+/m0/s1
InChIKeyKEYGVCKWMFAJLI-CGQUYWBPSA-N
XLogP2.17
TPSA205.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide?
The IUPAC name of (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide (CID 5480855) is (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide.
What is the SMILES notation for (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide?
The canonical SMILES for (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide is CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide?
The InChIKey is KEYGVCKWMFAJLI-CGQUYWBPSA-N. The full InChI is InChI=1S/C36H49N7O6/c1-6-23(7-2)40-32(46)18-24(36(3,4)5)33(47)39-21-30(44)27(17-22-13-9-8-10-14-22)42-34(48)28(19-31(37)45)43-35(49)29-20-38-25-15-11-12-16-26(25)41-29/h8-16,20,23-24,27-28,30,44H,6-7,17-19,21H2,1-5H3,(H2,37,45)(H,39,47)(H,40,46)(H,42,48)(H,43,49)/t24-,27-,28-,30+/m0/s1.
What are the key properties of (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide?
(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide has a molecular weight of 675.83 g/mol, XLogP of 2.17, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide is sourced from PubChem (CID 5480855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).