N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C40H55Br2N9O4 — CID 91165381

IUPACN-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C40H55Br2N9O4/c41-31-23-27(24-32(42)36(31)44)25-34(46-39(54)50-21-14-30(15-22-50)51-26-35(47-40(51)55)28-9-3-1-4-10-28)37(52)45-33(11-5-6-16-43)38(53)49-19-12-29(13-20-49)48-17-7-2-8-18-48/h1,3-4,9-10,23-24,26,29-30,33-34H,2,5-8,11-22,25,43-44H2,(H,45,52)(H,46,54)(H,47,55)/t33-,34-/m0/s1
InChIKeyZUPSTKQOBHOTSF-HEVIKAOCSA-N
MW885.75 g/mol
LogP5.00
Rot. Bonds13

About N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 91165381) has the molecular formula C40H55Br2N9O4 and a molecular weight of 885.75 g/mol. Its IUPAC name is N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
PubChem CID91165381
Molecular FormulaC40H55Br2N9O4
Molecular Weight885.75 g/mol
Exact Mass883.27
IUPAC NameN-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C40H55Br2N9O4/c41-31-23-27(24-32(42)36(31)44)25-34(46-39(54)50-21-14-30(15-22-50)51-26-35(47-40(51)55)28-9-3-1-4-10-28)37(52)45-33(11-5-6-16-43)38(53)49-19-12-29(13-20-49)48-17-7-2-8-18-48/h1,3-4,9-10,23-24,26,29-30,33-34H,2,5-8,11-22,25,43-44H2,(H,45,52)(H,46,54)(H,47,55)/t33-,34-/m0/s1
InChIKeyZUPSTKQOBHOTSF-HEVIKAOCSA-N
XLogP5.00
TPSA174.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500885.75
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 91165381) is N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is NCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The InChIKey is ZUPSTKQOBHOTSF-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H55Br2N9O4/c41-31-23-27(24-32(42)36(31)44)25-34(46-39(54)50-21-14-30(15-22-50)51-26-35(47-40(51)55)28-9-3-1-4-10-28)37(52)45-33(11-5-6-16-43)38(53)49-19-12-29(13-20-49)48-17-7-2-8-18-48/h1,3-4,9-10,23-24,26,29-30,33-34H,2,5-8,11-22,25,43-44H2,(H,45,52)(H,46,54)(H,47,55)/t33-,34-/m0/s1.
What are the key properties of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 885.75 g/mol, XLogP of 5.00, 13 rotatable bonds, 5 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-[[(2S)-6-amino-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 91165381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).