methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C29H31BrN4O7S — CID 59977247

IUPACmethyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1ccc(C(=O)NCc2cccc(NC(=O)OC(C)(C)C)c2)cc1Br
InChIInChI=1S/C29H31BrN4O7S/c1-29(2,3)41-28(39)33-19-8-5-7-17(13-19)15-31-24(35)18-10-11-20(21(30)14-18)25(36)34-22(27(38)40-4)16-32-26(37)23-9-6-12-42-23/h5-14,22H,15-16H2,1-4H3,(H,31,35)(H,32,37)(H,33,39)(H,34,36)/t22-/m0/s1
InChIKeyRTZMYCTUTZNLAR-QFIPXVFZSA-N
MW659.56 g/mol
LogP4.49
Rot. Bonds10

About methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate

methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 59977247) has the molecular formula C29H31BrN4O7S and a molecular weight of 659.56 g/mol. Its IUPAC name is methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
PubChem CID59977247
Molecular FormulaC29H31BrN4O7S
Molecular Weight659.56 g/mol
Exact Mass658.11
IUPAC Namemethyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1ccc(C(=O)NCc2cccc(NC(=O)OC(C)(C)C)c2)cc1Br
InChIInChI=1S/C29H31BrN4O7S/c1-29(2,3)41-28(39)33-19-8-5-7-17(13-19)15-31-24(35)18-10-11-20(21(30)14-18)25(36)34-22(27(38)40-4)16-32-26(37)23-9-6-12-42-23/h5-14,22H,15-16H2,1-4H3,(H,31,35)(H,32,37)(H,33,39)(H,34,36)/t22-/m0/s1
InChIKeyRTZMYCTUTZNLAR-QFIPXVFZSA-N
XLogP4.49
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.56
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 31516554
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
tert-butyl N-[3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 46470838
methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55817668
tert-butyl 4-[1-[4-[[(2S)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 67604592
tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 67604589
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
tert-butyl N-[3-[(2-methoxy-4-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 55539748
tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate
CID 104756662
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 59977247) is methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate is COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1ccc(C(=O)NCc2cccc(NC(=O)OC(C)(C)C)c2)cc1Br.
What is the InChIKey of methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is RTZMYCTUTZNLAR-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31BrN4O7S/c1-29(2,3)41-28(39)33-19-8-5-7-17(13-19)15-31-24(35)18-10-11-20(21(30)14-18)25(36)34-22(27(38)40-4)16-32-26(37)23-9-6-12-42-23/h5-14,22H,15-16H2,1-4H3,(H,31,35)(H,32,37)(H,33,39)(H,34,36)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 659.56 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 59977247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).