cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid

C21H28N4O4 — CID 59453915

IUPACcis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCC[C@H](NC(=O)c1nn(C)c2ccccc12)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H28N4O4/c1-3-4-10-16(19(26)22-15-11-7-9-13(15)21(28)29)23-20(27)18-14-8-5-6-12-17(14)25(2)24-18/h5-6,8,12-13,15-16H,3-4,7,9-11H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t13-,15+,16+/m1/s1
InChIKeyXOGGCSDGPXPFBI-KBMXLJTQSA-N
MW400.48 g/mol
LogP2.23
Rot. Bonds8

About cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 59453915) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID59453915
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namecis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCC[C@H](NC(=O)c1nn(C)c2ccccc12)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H28N4O4/c1-3-4-10-16(19(26)22-15-11-7-9-13(15)21(28)29)23-20(27)18-14-8-5-6-12-17(14)25(2)24-18/h5-6,8,12-13,15-16H,3-4,7,9-11H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t13-,15+,16+/m1/s1
InChIKeyXOGGCSDGPXPFBI-KBMXLJTQSA-N
XLogP2.23
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid (CID 59453915) is cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid is CCCC[C@H](NC(=O)c1nn(C)c2ccccc12)C(=O)N[C@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is XOGGCSDGPXPFBI-KBMXLJTQSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-4-10-16(19(26)22-15-11-7-9-13(15)21(28)29)23-20(27)18-14-8-5-6-12-17(14)25(2)24-18/h5-6,8,12-13,15-16H,3-4,7,9-11H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t13-,15+,16+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59453915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).