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

C34H43Br4N9O3 — CID 57317152

IUPACN-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
SMILESCN1CCN(C2CCN(C(=O)[C@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(n4cc(-c5cc(Br)c(N)c(Br)c5)[nH]c4=O)CC3)CC2)CC1
InChIInChI=1S/C34H43Br4N9O3/c1-43-10-12-44(13-11-43)22-2-6-45(7-3-22)32(48)28(16-20-14-24(35)30(39)25(36)15-20)41-33(49)46-8-4-23(5-9-46)47-19-29(42-34(47)50)21-17-26(37)31(40)27(38)18-21/h14-15,17-19,22-23,28H,2-13,16,39-40H2,1H3,(H,41,49)(H,42,50)/t28-/m0/s1
InChIKeyLZEQKMIJRZQGJF-NDEPHWFRSA-N
MW945.39 g/mol
LogP5.25
Rot. Bonds7

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

N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide (PubChem CID 57317152) has the molecular formula C34H43Br4N9O3 and a molecular weight of 945.39 g/mol. Its IUPAC name is N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
PubChem CID57317152
Molecular FormulaC34H43Br4N9O3
Molecular Weight945.39 g/mol
Exact Mass941.02
IUPAC NameN-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
SMILESCN1CCN(C2CCN(C(=O)[C@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(n4cc(-c5cc(Br)c(N)c(Br)c5)[nH]c4=O)CC3)CC2)CC1
InChIInChI=1S/C34H43Br4N9O3/c1-43-10-12-44(13-11-43)22-2-6-45(7-3-22)32(48)28(16-20-14-24(35)30(39)25(36)15-20)41-33(49)46-8-4-23(5-9-46)47-19-29(42-34(47)50)21-17-26(37)31(40)27(38)18-21/h14-15,17-19,22-23,28H,2-13,16,39-40H2,1H3,(H,41,49)(H,42,50)/t28-/m0/s1
InChIKeyLZEQKMIJRZQGJF-NDEPHWFRSA-N
XLogP5.25
TPSA148.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.39
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide (CID 57317152) is N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide is CN1CCN(C2CCN(C(=O)[C@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(n4cc(-c5cc(Br)c(N)c(Br)c5)[nH]c4=O)CC3)CC2)CC1.
What is the InChIKey of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?
The InChIKey is LZEQKMIJRZQGJF-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H43Br4N9O3/c1-43-10-12-44(13-11-43)22-2-6-45(7-3-22)32(48)28(16-20-14-24(35)30(39)25(36)15-20)41-33(49)46-8-4-23(5-9-46)47-19-29(42-34(47)50)21-17-26(37)31(40)27(38)18-21/h14-15,17-19,22-23,28H,2-13,16,39-40H2,1H3,(H,41,49)(H,42,50)/t28-/m0/s1.
What are the key properties of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?
N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide has a molecular weight of 945.39 g/mol, XLogP of 5.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[5-(4-amino-3,5-dibromophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 57317152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).