cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid

C21H26N4O4 — CID 163857323

IUPACcis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
SMILESNCCC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H26N4O4/c22-10-4-9-17(19(26)24-16-8-3-7-15(16)21(28)29)25-20(27)18-11-13-5-1-2-6-14(13)12-23-18/h1-2,5-6,11-12,15-17H,3-4,7-10,22H2,(H,24,26)(H,25,27)(H,28,29)/t15-,16+,17+/m1/s1
InChIKeyOZKVEKKFVZKNFV-IKGGRYGDSA-N
MW398.46 g/mol
LogP1.44
Rot. Bonds8

About cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 163857323) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID163857323
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Namecis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
SMILESNCCC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H26N4O4/c22-10-4-9-17(19(26)24-16-8-3-7-15(16)21(28)29)25-20(27)18-11-13-5-1-2-6-14(13)12-23-18/h1-2,5-6,11-12,15-17H,3-4,7-10,22H2,(H,24,26)(H,25,27)(H,28,29)/t15-,16+,17+/m1/s1
InChIKeyOZKVEKKFVZKNFV-IKGGRYGDSA-N
XLogP1.44
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2-[[5-amino-2-(isoquinoline-1-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 145488382
2-[[5-amino-2-(imidazo[1,2-a]pyridine-6-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 145488362
cis-methyl (1R,2S)-2-[[(2S)-5-amino-2-(imidazo[1,2-a]pyridine-2-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate
CID 145488282
cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453841
cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate
CID 59453968
2-[(5-amino-2-methylpentanoyl)amino]cycloheptane-1-carboxylic acid
CID 112547749
N-[(2S)-1-[[(2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453796
N-[(2S)-1-[[(1S,2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453871
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453915
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide
CID 5479483
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindole-5-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453855
2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid
CID 145488227

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid (CID 163857323) is cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid is NCCC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is OZKVEKKFVZKNFV-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-10-4-9-17(19(26)24-16-8-3-7-15(16)21(28)29)25-20(27)18-11-13-5-1-2-6-14(13)12-23-18/h1-2,5-6,11-12,15-17H,3-4,7-10,22H2,(H,24,26)(H,25,27)(H,28,29)/t15-,16+,17+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 163857323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).