cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid

C21H28N2O5 — CID 59454117

IUPACcis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCC[C@H](NC(=O)/C=C/c1cccc(O)c1)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H28N2O5/c1-2-3-9-18(20(26)23-17-10-5-8-16(17)21(27)28)22-19(25)12-11-14-6-4-7-15(24)13-14/h4,6-7,11-13,16-18,24H,2-3,5,8-10H2,1H3,(H,22,25)(H,23,26)(H,27,28)/b12-11+/t16-,17+,18+/m1/s1
InChIKeyVHGVREJOYSNSGM-NIQVOTFSSA-N
MW388.46 g/mol
LogP2.45
Rot. Bonds9

About cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 59454117) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID59454117
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namecis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCC[C@H](NC(=O)/C=C/c1cccc(O)c1)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H28N2O5/c1-2-3-9-18(20(26)23-17-10-5-8-16(17)21(27)28)22-19(25)12-11-14-6-4-7-15(24)13-14/h4,6-7,11-13,16-18,24H,2-3,5,8-10H2,1H3,(H,22,25)(H,23,26)(H,27,28)/b12-11+/t16-,17+,18+/m1/s1
InChIKeyVHGVREJOYSNSGM-NIQVOTFSSA-N
XLogP2.45
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate
CID 59454074
N-[(2S)-1-[[(1S,2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-3-methoxybenzamide
CID 59454084
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 165480945
cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453841
N-[(2S)-1-[[(1S,2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453871
N-[(2S)-1-[[(2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453796
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
cis-methyl (1R,2S)-2-[[(2S)-2-[(3-methoxybenzoyl)amino]hexanoyl]amino]cyclopentane-1-carboxylate
CID 59453905
2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
CID 174909051
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindole-5-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453855
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453915
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid (CID 59454117) is cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid is CCCC[C@H](NC(=O)/C=C/c1cccc(O)c1)C(=O)N[C@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is VHGVREJOYSNSGM-NIQVOTFSSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-2-3-9-18(20(26)23-17-10-5-8-16(17)21(27)28)22-19(25)12-11-14-6-4-7-15(24)13-14/h4,6-7,11-13,16-18,24H,2-3,5,8-10H2,1H3,(H,22,25)(H,23,26)(H,27,28)/b12-11+/t16-,17+,18+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59454117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).