N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide

C35H44Br2N8O5 — CID 10463122

IUPACN-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
SMILESCN1CCCCC1C1CCN(C(=O)[C@@H](Cc2cc(Br)c(N)c(Br)c2)NC(=O)N2CCC(n3cc(-c4cccc([N+](=O)[O-])c4)[nH]c3=O)CC2)CC1
InChIInChI=1S/C35H44Br2N8O5/c1-41-12-3-2-7-31(41)23-8-13-42(14-9-23)33(46)29(19-22-17-27(36)32(38)28(37)18-22)39-34(47)43-15-10-25(11-16-43)44-21-30(40-35(44)48)24-5-4-6-26(20-24)45(49)50/h4-6,17-18,20-21,23,25,29,31H,2-3,7-16,19,38H2,1H3,(H,39,47)(H,40,48)/t29-,31?/m1/s1
InChIKeyCCOHLVMOFTUYPD-FDOABKJOSA-N
MW816.60 g/mol
LogP5.54
Rot. Bonds8

About N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide (PubChem CID 10463122) has the molecular formula C35H44Br2N8O5 and a molecular weight of 816.60 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
PubChem CID10463122
Molecular FormulaC35H44Br2N8O5
Molecular Weight816.60 g/mol
Exact Mass814.18
IUPAC NameN-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
SMILESCN1CCCCC1C1CCN(C(=O)[C@@H](Cc2cc(Br)c(N)c(Br)c2)NC(=O)N2CCC(n3cc(-c4cccc([N+](=O)[O-])c4)[nH]c3=O)CC2)CC1
InChIInChI=1S/C35H44Br2N8O5/c1-41-12-3-2-7-31(41)23-8-13-42(14-9-23)33(46)29(19-22-17-27(36)32(38)28(37)18-22)39-34(47)43-15-10-25(11-16-43)44-21-30(40-35(44)48)24-5-4-6-26(20-24)45(49)50/h4-6,17-18,20-21,23,25,29,31H,2-3,7-16,19,38H2,1H3,(H,39,47)(H,40,48)/t29-,31?/m1/s1
InChIKeyCCOHLVMOFTUYPD-FDOABKJOSA-N
XLogP5.54
TPSA162.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.60
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide (CID 10463122) is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide is CN1CCCCC1C1CCN(C(=O)[C@@H](Cc2cc(Br)c(N)c(Br)c2)NC(=O)N2CCC(n3cc(-c4cccc([N+](=O)[O-])c4)[nH]c3=O)CC2)CC1.
What is the InChIKey of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?
The InChIKey is CCOHLVMOFTUYPD-FDOABKJOSA-N. The full InChI is InChI=1S/C35H44Br2N8O5/c1-41-12-3-2-7-31(41)23-8-13-42(14-9-23)33(46)29(19-22-17-27(36)32(38)28(37)18-22)39-34(47)43-15-10-25(11-16-43)44-21-30(40-35(44)48)24-5-4-6-26(20-24)45(49)50/h4-6,17-18,20-21,23,25,29,31H,2-3,7-16,19,38H2,1H3,(H,39,47)(H,40,48)/t29-,31?/m1/s1.
What are the key properties of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide has a molecular weight of 816.60 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(3-nitrophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 10463122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).