tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate

C29H37BrFN7O3 — CID 123977593

IUPACtert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)c(F)c2)CC1
InChIInChI=1S/C29H37BrFN7O3/c1-29(2,3)41-28(40)33-17-20-6-4-19(5-7-20)16-32-25(14-18-8-10-21(30)11-9-18)27(39)34-22-12-13-23(24(31)15-22)26-35-37-38-36-26/h8-13,15,19-20,25,32H,4-7,14,16-17H2,1-3H3,(H,33,40)(H,34,39)(H,35,36,37,38)
InChIKeyDQJFIFBXHPIXDP-UHFFFAOYSA-N
MW630.56 g/mol
LogP5.24
Rot. Bonds10

About tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 123977593) has the molecular formula C29H37BrFN7O3 and a molecular weight of 630.56 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID123977593
Molecular FormulaC29H37BrFN7O3
Molecular Weight630.56 g/mol
Exact Mass629.21
IUPAC Nametert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)c(F)c2)CC1
InChIInChI=1S/C29H37BrFN7O3/c1-29(2,3)41-28(40)33-17-20-6-4-19(5-7-20)16-32-25(14-18-8-10-21(30)11-9-18)27(39)34-22-12-13-23(24(31)15-22)26-35-37-38-36-26/h8-13,15,19-20,25,32H,4-7,14,16-17H2,1-3H3,(H,33,40)(H,34,39)(H,35,36,37,38)
InChIKeyDQJFIFBXHPIXDP-UHFFFAOYSA-N
XLogP5.24
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
tert-butyl N-[[4-[2-oxo-2-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]amino]ethyl]cyclohexyl]methyl]carbamate
CID 123697270
[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
tert-butyl N-[[4-[[(2S)-3-(4-bromophenyl)-1-oxo-1-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579620
tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123310507
4-[[2-fluoro-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122459841
tert-butyl N-[[4-[[3-[4-[5-[(4-hydroxycyclohexyl)carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123527034
tert-butyl N-[[4-[[(2S)-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate (CID 123977593) is tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is DQJFIFBXHPIXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrFN7O3/c1-29(2,3)41-28(40)33-17-20-6-4-19(5-7-20)16-32-25(14-18-8-10-21(30)11-9-18)27(39)34-22-12-13-23(24(31)15-22)26-35-37-38-36-26/h8-13,15,19-20,25,32H,4-7,14,16-17H2,1-3H3,(H,33,40)(H,34,39)(H,35,36,37,38).
What are the key properties of tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 630.56 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123977593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).