N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide

C32H42Br2N6O4 — CID 68855478

IUPACN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)NC1CCN(C(=O)N[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N2CCC(N3CCCCC3)CC2)CC1
InChIInChI=1S/C32H42Br2N6O4/c33-26-19-22(20-27(34)29(26)41)21-28(30(42)39-17-11-25(12-18-39)38-13-5-2-6-14-38)37-32(44)40-15-9-24(10-16-40)36-31(43)35-23-7-3-1-4-8-23/h1,3-4,7-8,19-20,24-25,28,41H,2,5-6,9-18,21H2,(H,37,44)(H2,35,36,43)/t28-/m1/s1
InChIKeySPYPURFENXRDKR-MUUNZHRXSA-N
MW734.53 g/mol
LogP5.30
Rot. Bonds7

About N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide (PubChem CID 68855478) has the molecular formula C32H42Br2N6O4 and a molecular weight of 734.53 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide
PubChem CID68855478
Molecular FormulaC32H42Br2N6O4
Molecular Weight734.53 g/mol
Exact Mass732.16
IUPAC NameN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)NC1CCN(C(=O)N[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N2CCC(N3CCCCC3)CC2)CC1
InChIInChI=1S/C32H42Br2N6O4/c33-26-19-22(20-27(34)29(26)41)21-28(30(42)39-17-11-25(12-18-39)38-13-5-2-6-14-38)37-32(44)40-15-9-24(10-16-40)36-31(43)35-23-7-3-1-4-8-23/h1,3-4,7-8,19-20,24-25,28,41H,2,5-6,9-18,21H2,(H,37,44)(H2,35,36,43)/t28-/m1/s1
InChIKeySPYPURFENXRDKR-MUUNZHRXSA-N
XLogP5.30
TPSA117.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.53
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11563987
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945375
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945331
N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
CID 90766151
2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid
CID 10418048
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide
CID 22945370
N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide
CID 11285418
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
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945387
(2R)-1-(4-cyclopentylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 123150014
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide
CID 54310377
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide
CID 22945362

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide (CID 68855478) is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide is O=C(Nc1ccccc1)NC1CCN(C(=O)N[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N2CCC(N3CCCCC3)CC2)CC1.
What is the InChIKey of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide?
The InChIKey is SPYPURFENXRDKR-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H42Br2N6O4/c33-26-19-22(20-27(34)29(26)41)21-28(30(42)39-17-11-25(12-18-39)38-13-5-2-6-14-38)37-32(44)40-15-9-24(10-16-40)36-31(43)35-23-7-3-1-4-8-23/h1,3-4,7-8,19-20,24-25,28,41H,2,5-6,9-18,21H2,(H,37,44)(H2,35,36,43)/t28-/m1/s1.
What are the key properties of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide?
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide has a molecular weight of 734.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(phenylcarbamoylamino)piperidine-1-carboxamide is sourced from PubChem (CID 68855478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).