benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

C40H50ClN5O5 — CID 21023760

IUPACbenzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESN/C(=N/C(=O)OCc1ccccc1)N(CCCC1(C2CCCCC2)CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C40H50ClN5O5/c41-34-19-17-30(18-20-34)27-35(42)36(47)45-25-22-40(23-26-45,33-15-8-3-9-16-33)21-10-24-46(39(49)51-29-32-13-6-2-7-14-32)37(43)44-38(48)50-28-31-11-4-1-5-12-31/h1-2,4-7,11-14,17-20,33,35H,3,8-10,15-16,21-29,42H2,(H2,43,44,48)
InChIKeyLVSVIFFCNADBIK-UHFFFAOYSA-N
MW716.32 g/mol
LogP7.47
Rot. Bonds12

About benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 21023760) has the molecular formula C40H50ClN5O5 and a molecular weight of 716.32 g/mol. Its IUPAC name is benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID21023760
Molecular FormulaC40H50ClN5O5
Molecular Weight716.32 g/mol
Exact Mass715.35
IUPAC Namebenzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESN/C(=N/C(=O)OCc1ccccc1)N(CCCC1(C2CCCCC2)CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C40H50ClN5O5/c41-34-19-17-30(18-20-34)27-35(42)36(47)45-25-22-40(23-26-45,33-15-8-3-9-16-33)21-10-24-46(39(49)51-29-32-13-6-2-7-14-32)37(43)44-38(48)50-28-31-11-4-1-5-12-31/h1-2,4-7,11-14,17-20,33,35H,3,8-10,15-16,21-29,42H2,(H2,43,44,48)
InChIKeyLVSVIFFCNADBIK-UHFFFAOYSA-N
XLogP7.47
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.32
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid
CID 70048513
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
(2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid
CID 70048657
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexyl-N-(2-methyl-1H-imidazol-5-yl)piperidine-4-carboxamide
CID 90957202
benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 91328307
benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
CID 91299315
2-amino-3-(4-chlorophenyl)-1-[4-(3-phenylphenyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 69237841
2-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119843113
benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
CID 91073676
(2S)-2-amino-3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 119842941

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 21023760) is benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate is N/C(=N/C(=O)OCc1ccccc1)N(CCCC1(C2CCCCC2)CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is LVSVIFFCNADBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClN5O5/c41-34-19-17-30(18-20-34)27-35(42)36(47)45-25-22-40(23-26-45,33-15-8-3-9-16-33)21-10-24-46(39(49)51-29-32-13-6-2-7-14-32)37(43)44-38(48)50-28-31-11-4-1-5-12-31/h1-2,4-7,11-14,17-20,33,35H,3,8-10,15-16,21-29,42H2,(H2,43,44,48).
What are the key properties of benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 716.32 g/mol, XLogP of 7.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 21023760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).