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

C37H50N6O6 — CID 5480854

IUPAC(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-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)c1ccc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C37H50N6O6/c1-6-25(7-2)40-33(46)20-26(37(3,4)5)34(47)39-22-31(44)29(19-23-13-9-8-10-14-23)42-36(49)30(21-32(38)45)43-35(48)28-18-17-24-15-11-12-16-27(24)41-28/h8-18,25-26,29-31,44H,6-7,19-22H2,1-5H3,(H2,38,45)(H,39,47)(H,40,46)(H,42,49)(H,43,48)/t26-,29-,30-,31+/m0/s1
InChIKeyIPFUGNDHFBFCLN-GFOCBTRVSA-N
MW674.84 g/mol
LogP2.77
Rot. Bonds17

About (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-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-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide (PubChem CID 5480854) has the molecular formula C37H50N6O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-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-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide
PubChem CID5480854
Molecular FormulaC37H50N6O6
Molecular Weight674.84 g/mol
Exact Mass674.38
IUPAC Name(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-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)c1ccc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C37H50N6O6/c1-6-25(7-2)40-33(46)20-26(37(3,4)5)34(47)39-22-31(44)29(19-23-13-9-8-10-14-23)42-36(49)30(21-32(38)45)43-35(48)28-18-17-24-15-11-12-16-27(24)41-28/h8-18,25-26,29-31,44H,6-7,19-22H2,1-5H3,(H2,38,45)(H,39,47)(H,40,46)(H,42,49)(H,43,48)/t26-,29-,30-,31+/m0/s1
InChIKeyIPFUGNDHFBFCLN-GFOCBTRVSA-N
XLogP2.77
TPSA192.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-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-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide (CID 5480854) is (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-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-(quinoline-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-(quinoline-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)c1ccc2ccccc2n1)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide?
The InChIKey is IPFUGNDHFBFCLN-GFOCBTRVSA-N. The full InChI is InChI=1S/C37H50N6O6/c1-6-25(7-2)40-33(46)20-26(37(3,4)5)34(47)39-22-31(44)29(19-23-13-9-8-10-14-23)42-36(49)30(21-32(38)45)43-35(48)28-18-17-24-15-11-12-16-27(24)41-28/h8-18,25-26,29-31,44H,6-7,19-22H2,1-5H3,(H2,38,45)(H,39,47)(H,40,46)(H,42,49)(H,43,48)/t26-,29-,30-,31+/m0/s1.
What are the key properties of (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-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-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide has a molecular weight of 674.84 g/mol, XLogP of 2.77, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide is sourced from PubChem (CID 5480854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).