methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate

C33H46N4O7S — CID 123732038

IUPACmethyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)CC(C)(C(C)C)C(C)C)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C
InChIInChI=1S/C33H46N4O7S/c1-18(2)33(8,19(3)4)17-32(6,7)44-31(42)35-16-24(30(41)43-9)37-29(40)27-20(5)13-25(45-27)28(39)34-15-21-11-10-12-23-22(21)14-26(38)36-23/h10-13,18-19,24H,14-17H2,1-9H3,(H,34,39)(H,35,42)(H,36,38)(H,37,40)
InChIKeyYDHQKTZJUOIKPK-UHFFFAOYSA-N
MW642.82 g/mol
LogP4.97
Rot. Bonds13

About methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate

methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123732038) has the molecular formula C33H46N4O7S and a molecular weight of 642.82 g/mol. Its IUPAC name is methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate
PubChem CID123732038
Molecular FormulaC33H46N4O7S
Molecular Weight642.82 g/mol
Exact Mass642.31
IUPAC Namemethyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)CC(C)(C(C)C)C(C)C)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C
InChIInChI=1S/C33H46N4O7S/c1-18(2)33(8,19(3)4)17-32(6,7)44-31(42)35-16-24(30(41)43-9)37-29(40)27-20(5)13-25(45-27)28(39)34-15-21-11-10-12-23-22(21)14-26(38)36-23/h10-13,18-19,24H,14-17H2,1-9H3,(H,34,39)(H,35,42)(H,36,38)(H,37,40)
InChIKeyYDHQKTZJUOIKPK-UHFFFAOYSA-N
XLogP4.97
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.82
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]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

methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 86671262
5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 161371245
methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 159319847
methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 160627297
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
4-(bromomethyl)-1,3-dihydroindol-2-one
CID 90008900
methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 59977247
methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 22661325
methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
CID 22661520

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate (CID 123732038) is methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)CC(C)(C(C)C)C(C)C)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C.
What is the InChIKey of methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YDHQKTZJUOIKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O7S/c1-18(2)33(8,19(3)4)17-32(6,7)44-31(42)35-16-24(30(41)43-9)37-29(40)27-20(5)13-25(45-27)28(39)34-15-21-11-10-12-23-22(21)14-26(38)36-23/h10-13,18-19,24H,14-17H2,1-9H3,(H,34,39)(H,35,42)(H,36,38)(H,37,40).
What are the key properties of methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate?
methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 642.82 g/mol, XLogP of 4.97, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123732038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).