(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate

C31H42BrN3O7 — CID 13476946

IUPAC(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate
SMILESCC(C)CNC(=O)C(Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C31H42BrN3O7/c1-19(2)17-33-27(36)25(34-28(37)26(20(3)4)35-29(38)42-31(5,6)7)16-21-12-14-23(15-13-21)41-30(39)40-18-22-10-8-9-11-24(22)32/h8-15,19-20,25-26H,16-18H2,1-7H3,(H,33,36)(H,34,37)(H,35,38)
InChIKeyLLMUTJDPZIVVQB-UHFFFAOYSA-N
MW648.60 g/mol
LogP5.51
Rot. Bonds12

About (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate

(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate (PubChem CID 13476946) has the molecular formula C31H42BrN3O7 and a molecular weight of 648.60 g/mol. Its IUPAC name is (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate.

Molecular Properties

Compound Name(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate
PubChem CID13476946
Molecular FormulaC31H42BrN3O7
Molecular Weight648.60 g/mol
Exact Mass647.22
IUPAC Name(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate
SMILESCC(C)CNC(=O)C(Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C31H42BrN3O7/c1-19(2)17-33-27(36)25(34-28(37)26(20(3)4)35-29(38)42-31(5,6)7)16-21-12-14-23(15-13-21)41-30(39)40-18-22-10-8-9-11-24(22)32/h8-15,19-20,25-26H,16-18H2,1-7H3,(H,33,36)(H,34,37)(H,35,38)
InChIKeyLLMUTJDPZIVVQB-UHFFFAOYSA-N
XLogP5.51
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate
CID 10725101
methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate
CID 99694388
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46206063
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
(4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate
CID 11147124
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 10605605
(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate
CID 10605311
tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate
CID 175450796
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino] 4-chlorobenzoate
CID 51536952

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate?
The IUPAC name of (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate (CID 13476946) is (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate.
What is the SMILES notation for (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate?
The canonical SMILES for (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate is CC(C)CNC(=O)C(Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate?
The InChIKey is LLMUTJDPZIVVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42BrN3O7/c1-19(2)17-33-27(36)25(34-28(37)26(20(3)4)35-29(38)42-31(5,6)7)16-21-12-14-23(15-13-21)41-30(39)40-18-22-10-8-9-11-24(22)32/h8-15,19-20,25-26H,16-18H2,1-7H3,(H,33,36)(H,34,37)(H,35,38).
What are the key properties of (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate?
(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate has a molecular weight of 648.60 g/mol, XLogP of 5.51, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate is sourced from PubChem (CID 13476946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).