N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide

C22H28N6O6 — CID 18666428

IUPACN-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NCCCCNC(=O)[C@H](CO)NC(=O)c1ccccn1)c1ccccn1
InChIInChI=1S/C22H28N6O6/c29-13-17(27-21(33)15-7-1-3-9-23-15)19(31)25-11-5-6-12-26-20(32)18(14-30)28-22(34)16-8-2-4-10-24-16/h1-4,7-10,17-18,29-30H,5-6,11-14H2,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t17-,18-/m0/s1
InChIKeyOYJZTKBNSJHJMF-ROUUACIJSA-N
MW472.50 g/mol
LogP-1.63
Rot. Bonds13

About N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 18666428) has the molecular formula C22H28N6O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID18666428
Molecular FormulaC22H28N6O6
Molecular Weight472.50 g/mol
Exact Mass472.21
IUPAC NameN-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NCCCCNC(=O)[C@H](CO)NC(=O)c1ccccn1)c1ccccn1
InChIInChI=1S/C22H28N6O6/c29-13-17(27-21(33)15-7-1-3-9-23-15)19(31)25-11-5-6-12-26-20(32)18(14-30)28-22(34)16-8-2-4-10-24-16/h1-4,7-10,17-18,29-30H,5-6,11-14H2,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t17-,18-/m0/s1
InChIKeyOYJZTKBNSJHJMF-ROUUACIJSA-N
XLogP-1.63
TPSA182.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-hydroxy-2-(pyridine-2-carbonylamino)propanoate
CID 70817337
N-[6-(pyridine-2-carbonylamino)hexyl]pyridine-2-carboxamide;hydrochloride
CID 54601367
N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide
CID 10722774
N-(1-hydroxybutan-2-yl)pyridine-2-carboxamide
CID 43392707
6-(pyridine-2-carbonylamino)hexanoic acid
CID 16792895
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 103799099
N-(9-oxononyl)pyridine-2-carboxamide
CID 130335282
N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-2-carboxamide
CID 55169382
N-(5-bromo-4-methylpentyl)pyridine-2-carboxamide
CID 106157892
N-[(2S)-2-amino-3-hydroxypropanoyl]pyridine-2-carboxamide
CID 54423977
N-(3-pyridin-2-ylpropyl)pyridine-2-carboxamide
CID 110660927
5-methoxy-5-oxo-2-(pyridine-2-carbonylamino)pentanoic acid
CID 82786131

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 18666428) is N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide is O=C(N[C@@H](CO)C(=O)NCCCCNC(=O)[C@H](CO)NC(=O)c1ccccn1)c1ccccn1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is OYJZTKBNSJHJMF-ROUUACIJSA-N. The full InChI is InChI=1S/C22H28N6O6/c29-13-17(27-21(33)15-7-1-3-9-23-15)19(31)25-11-5-6-12-26-20(32)18(14-30)28-22(34)16-8-2-4-10-24-16/h1-4,7-10,17-18,29-30H,5-6,11-14H2,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t17-,18-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 472.50 g/mol, XLogP of -1.63, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 18666428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).