methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate

C29H43BrN4O7SSi — CID 170970194

IUPACmethyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)CCCCCBr)cc2)n1
InChIInChI=1S/C29H43BrN4O7SSi/c1-29(2,3)43(5,6)41-17-22(25(37)32-21(16-35)28(39)40-4)33-26(38)23-18-42-27(34-23)19-11-13-20(14-12-19)31-24(36)10-8-7-9-15-30/h11-14,18,21-22,35H,7-10,15-17H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)/t21-,22-/m0/s1
InChIKeyFXMRYRIYHJPPQZ-VXKWHMMOSA-N
MW699.74 g/mol
LogP4.47
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate (PubChem CID 170970194) has the molecular formula C29H43BrN4O7SSi and a molecular weight of 699.74 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate
PubChem CID170970194
Molecular FormulaC29H43BrN4O7SSi
Molecular Weight699.74 g/mol
Exact Mass698.18
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)CCCCCBr)cc2)n1
InChIInChI=1S/C29H43BrN4O7SSi/c1-29(2,3)43(5,6)41-17-22(25(37)32-21(16-35)28(39)40-4)33-26(38)23-18-42-27(34-23)19-11-13-20(14-12-19)31-24(36)10-8-7-9-15-30/h11-14,18,21-22,35H,7-10,15-17H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)/t21-,22-/m0/s1
InChIKeyFXMRYRIYHJPPQZ-VXKWHMMOSA-N
XLogP4.47
TPSA155.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.74
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 170970254
methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate
CID 170970061
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 170970035
methyl (2S)-3-acetyloxy-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[[[2-(2-methoxyethoxy)acetyl]amino]methyl]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
CID 170970198
tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 169151178
methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]propanoate
CID 174056538
methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
CID 174056589
methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate
CID 174056665
methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate
CID 174056473
methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
CID 170112977
5-bromo-N-[4-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 114014790
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate (CID 170970194) is methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)CCCCCBr)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate?
The InChIKey is FXMRYRIYHJPPQZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H43BrN4O7SSi/c1-29(2,3)43(5,6)41-17-22(25(37)32-21(16-35)28(39)40-4)33-26(38)23-18-42-27(34-23)19-11-13-20(14-12-19)31-24(36)10-8-7-9-15-30/h11-14,18,21-22,35H,7-10,15-17H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate has a molecular weight of 699.74 g/mol, XLogP of 4.47, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[2-[4-(6-bromohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 170970194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).