[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate

C26H31N3O4 — CID 172918172

IUPAC[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C26H31N3O4/c1-17(28-26(32)23-14-13-22(16-23)20-6-4-3-5-7-20)24(31)15-10-19-8-11-21(12-9-19)25(27)29-33-18(2)30/h3-9,11-12,17,22-23H,10,13-16H2,1-2H3,(H2,27,29)(H,28,32)/t17-,22+,23+/m0/s1
InChIKeyIJJAQHBTDZZQTE-JJEOQYAHSA-N
MW449.55 g/mol
LogP3.46
Rot. Bonds9

About [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate

[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate (PubChem CID 172918172) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate
PubChem CID172918172
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C26H31N3O4/c1-17(28-26(32)23-14-13-22(16-23)20-6-4-3-5-7-20)24(31)15-10-19-8-11-21(12-9-19)25(27)29-33-18(2)30/h3-9,11-12,17,22-23H,10,13-16H2,1-2H3,(H2,27,29)(H,28,32)/t17-,22+,23+/m0/s1
InChIKeyIJJAQHBTDZZQTE-JJEOQYAHSA-N
XLogP3.46
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 172966942
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 160984993
acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate
CID 159416327
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
(2R,4S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-1,1-dimethyl-4-phenylpiperidin-1-ium-2-carboxamide;cis-(1R,3S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 157407477
trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158305523
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 159292459
trans-(1R,3R)-N-[(2S)-5-[5-chloro-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158077851
trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158148097
(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide
CID 158570305
2-[(4-phenylcyclohexanecarbonyl)amino]propanoic acid
CID 119225869
tert-butyl (2R,4S)-2-[[(2S)-1-[[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 174042084

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate (CID 172918172) is [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate is CC(=O)O/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate?
The InChIKey is IJJAQHBTDZZQTE-JJEOQYAHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(28-26(32)23-14-13-22(16-23)20-6-4-3-5-7-20)24(31)15-10-19-8-11-21(12-9-19)25(27)29-33-18(2)30/h3-9,11-12,17,22-23H,10,13-16H2,1-2H3,(H2,27,29)(H,28,32)/t17-,22+,23+/m0/s1.
What are the key properties of [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate?
[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate has a molecular weight of 449.55 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate is sourced from PubChem (CID 172918172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).