[4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate

C33H38BrN3O9 — CID 101067106

IUPAC[4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1ccc(COC(=O)N(CCO)CCO)cc1
InChIInChI=1S/C33H38BrN3O9/c1-33(2,3)46-31(42)36-28(20-22-10-14-25(15-11-22)45-30(41)26-6-4-5-7-27(26)34)29(40)35-24-12-8-23(9-13-24)21-44-32(43)37(16-18-38)17-19-39/h4-15,28,38-39H,16-21H2,1-3H3,(H,35,40)(H,36,42)/t28-/m0/s1
InChIKeyKWAORBHYEZJESW-NDEPHWFRSA-N
MW700.58 g/mol
LogP4.67
Rot. Bonds13

About [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate

[4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate (PubChem CID 101067106) has the molecular formula C33H38BrN3O9 and a molecular weight of 700.58 g/mol. Its IUPAC name is [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate
PubChem CID101067106
Molecular FormulaC33H38BrN3O9
Molecular Weight700.58 g/mol
Exact Mass699.18
IUPAC Name[4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1ccc(COC(=O)N(CCO)CCO)cc1
InChIInChI=1S/C33H38BrN3O9/c1-33(2,3)46-31(42)36-28(20-22-10-14-25(15-11-22)45-30(41)26-6-4-5-7-27(26)34)29(40)35-24-12-8-23(9-13-24)21-44-32(43)37(16-18-38)17-19-39/h4-15,28,38-39H,16-21H2,1-3H3,(H,35,40)(H,36,42)/t28-/m0/s1
InChIKeyKWAORBHYEZJESW-NDEPHWFRSA-N
XLogP4.67
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.58
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 10552473
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
CID 170068923
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91607496
tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate
CID 71250599
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068119
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate (CID 101067106) is [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1ccc(COC(=O)N(CCO)CCO)cc1.
What is the InChIKey of [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate?
The InChIKey is KWAORBHYEZJESW-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H38BrN3O9/c1-33(2,3)46-31(42)36-28(20-22-10-14-25(15-11-22)45-30(41)26-6-4-5-7-27(26)34)29(40)35-24-12-8-23(9-13-24)21-44-32(43)37(16-18-38)17-19-39/h4-15,28,38-39H,16-21H2,1-3H3,(H,35,40)(H,36,42)/t28-/m0/s1.
What are the key properties of [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate?
[4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate has a molecular weight of 700.58 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 101067106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).