tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate

C31H34BrN3O5 — CID 71250599

IUPACtert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C31H34BrN3O5/c1-31(2,3)40-30(38)34-26-18-25(26)22-11-15-24(16-12-22)33-28(36)27(17-20-7-5-4-6-8-20)35-29(37)39-19-21-9-13-23(32)14-10-21/h4-16,25-27H,17-19H2,1-3H3,(H,33,36)(H,34,38)(H,35,37)
InChIKeyXTPXGYHJTJNECW-UHFFFAOYSA-N
MW608.53 g/mol
LogP6.31
Rot. Bonds9

About tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate

tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate (PubChem CID 71250599) has the molecular formula C31H34BrN3O5 and a molecular weight of 608.53 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate
PubChem CID71250599
Molecular FormulaC31H34BrN3O5
Molecular Weight608.53 g/mol
Exact Mass607.17
IUPAC Nametert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C31H34BrN3O5/c1-31(2,3)40-30(38)34-26-18-25(26)22-11-15-24(16-12-22)33-28(36)27(17-20-7-5-4-6-8-20)35-29(37)39-19-21-9-13-23(32)14-10-21/h4-16,25-27H,17-19H2,1-3H3,(H,33,36)(H,34,38)(H,35,37)
InChIKeyXTPXGYHJTJNECW-UHFFFAOYSA-N
XLogP6.31
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163520271
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056743
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate (CID 71250599) is tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate?
The InChIKey is XTPXGYHJTJNECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O5/c1-31(2,3)40-30(38)34-26-18-25(26)22-11-15-24(16-12-22)33-28(36)27(17-20-7-5-4-6-8-20)35-29(37)39-19-21-9-13-23(32)14-10-21/h4-16,25-27H,17-19H2,1-3H3,(H,33,36)(H,34,38)(H,35,37).
What are the key properties of tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate?
tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate has a molecular weight of 608.53 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 71250599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).