(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide

C18H25N5O5 — CID 158338551

IUPAC(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide
SMILESC[C@@H](CC(=O)[C@@H](C)NC(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C18H25N5O5/c1-10(18(28)23-13(17(20)27)9-15(19)25)7-14(24)11(2)22-16(26)8-12-3-5-21-6-4-12/h3-6,10-11,13H,7-9H2,1-2H3,(H2,19,25)(H2,20,27)(H,22,26)(H,23,28)/t10-,11+,13-/m0/s1
InChIKeyGQWPFWQGJQFLGN-LOWVWBTDSA-N
MW391.43 g/mol
LogP-1.43
Rot. Bonds11

About (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide

(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide (PubChem CID 158338551) has the molecular formula C18H25N5O5 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide
PubChem CID158338551
Molecular FormulaC18H25N5O5
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide
SMILESC[C@@H](CC(=O)[C@@H](C)NC(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C18H25N5O5/c1-10(18(28)23-13(17(20)27)9-15(19)25)7-14(24)11(2)22-16(26)8-12-3-5-21-6-4-12/h3-6,10-11,13H,7-9H2,1-2H3,(H2,19,25)(H2,20,27)(H,22,26)(H,23,28)/t10-,11+,13-/m0/s1
InChIKeyGQWPFWQGJQFLGN-LOWVWBTDSA-N
XLogP-1.43
TPSA174.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid
CID 161284454
(2S)-4-amino-4-oxo-2-[[(2R)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 130454143
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 135133984
(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 158301814
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
(2R)-2-[(2-phenylacetyl)amino]propanamide
CID 15719286
4-amino-3-methyl-1-pyridin-4-ylbutan-2-one
CID 116564669
pyridin-4-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 70009903
methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
CID 62551773
N-(2-methylpropyl)-2-pyridin-4-ylacetamide
CID 78975326
(2S)-2-[[(2S)-2-[(2-hydroxybenzoyl)amino]-4-methylpentanoyl]amino]butanediamide
CID 131850946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide?
The IUPAC name of (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide (CID 158338551) is (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide?
The canonical SMILES for (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide is C[C@@H](CC(=O)[C@@H](C)NC(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide?
The InChIKey is GQWPFWQGJQFLGN-LOWVWBTDSA-N. The full InChI is InChI=1S/C18H25N5O5/c1-10(18(28)23-13(17(20)27)9-15(19)25)7-14(24)11(2)22-16(26)8-12-3-5-21-6-4-12/h3-6,10-11,13H,7-9H2,1-2H3,(H2,19,25)(H2,20,27)(H,22,26)(H,23,28)/t10-,11+,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide?
(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide has a molecular weight of 391.43 g/mol, XLogP of -1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide is sourced from PubChem (CID 158338551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).