(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

C52H67N6O4+ — CID 157407477

IUPAC(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
SMILES[H]/N=C(\C)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CCC[C@H](c3ccccc3)C2)cc1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CC[N+]2(C)C)cc1
InChIInChI=1S/C26H34N4O2.C26H32N2O2/c1-18(24(31)14-11-19-9-12-21(13-10-19)25(27)28)29-26(32)23-17-22(15-16-30(23,2)3)20-7-5-4-6-8-20;1-18(27)21-14-11-20(12-15-21)13-16-25(29)19(2)28-26(30)24-10-6-9-23(17-24)22-7-4-3-5-8-22/h4-10,12-13,18,22-23H,11,14-17H2,1-3H3,(H3-,27,28,29,32);3-5,7-8,11-12,14-15,19,23-24,27H,6,9-10,13,16-17H2,1-2H3,(H,28,30)/p+1/b;27-18+/t18-,22-,23+;19-,23-,24+/m00/s1
InChIKeyBNWVKRGDHLMQSC-PRHPFUOASA-O
MW840.15 g/mol
LogP8.05
Rot. Bonds16

About (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

(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 (PubChem CID 157407477) has the molecular formula C52H67N6O4+ and a molecular weight of 840.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157407477
Molecular FormulaC52H67N6O4+
Molecular Weight840.15 g/mol
Exact Mass839.52
IUPAC Name(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
SMILES[H]/N=C(\C)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CCC[C@H](c3ccccc3)C2)cc1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CC[N+]2(C)C)cc1
InChIInChI=1S/C26H34N4O2.C26H32N2O2/c1-18(24(31)14-11-19-9-12-21(13-10-19)25(27)28)29-26(32)23-17-22(15-16-30(23,2)3)20-7-5-4-6-8-20;1-18(27)21-14-11-20(12-15-21)13-16-25(29)19(2)28-26(30)24-10-6-9-23(17-24)22-7-4-3-5-8-22/h4-10,12-13,18,22-23H,11,14-17H2,1-3H3,(H3-,27,28,29,32);3-5,7-8,11-12,14-15,19,23-24,27H,6,9-10,13,16-17H2,1-2H3,(H,28,30)/p+1/b;27-18+/t18-,22-,23+;19-,23-,24+/m00/s1
InChIKeyBNWVKRGDHLMQSC-PRHPFUOASA-O
XLogP8.05
TPSA166.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.15
LogP ≤ 58.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 159292459
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate
CID 172918172
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
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
(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide
CID 158570305
trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158305523
(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 161252116
(1R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclohex-3-ene-1-carboxamide
CID 157095568
N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid
CID 158047362
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\C)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CCC[C@H](c3ccccc3)C2)cc1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CC[N+]2(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is BNWVKRGDHLMQSC-PRHPFUOASA-O. The full InChI is InChI=1S/C26H34N4O2.C26H32N2O2/c1-18(24(31)14-11-19-9-12-21(13-10-19)25(27)28)29-26(32)23-17-22(15-16-30(23,2)3)20-7-5-4-6-8-20;1-18(27)21-14-11-20(12-15-21)13-16-25(29)19(2)28-26(30)24-10-6-9-23(17-24)22-7-4-3-5-8-22/h4-10,12-13,18,22-23H,11,14-17H2,1-3H3,(H3-,27,28,29,32);3-5,7-8,11-12,14-15,19,23-24,27H,6,9-10,13,16-17H2,1-2H3,(H,28,30)/p+1/b;27-18+/t18-,22-,23+;19-,23-,24+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 840.15 g/mol, XLogP of 8.05, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157407477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).