methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H36N6O7S — CID 86671256

IUPACmethyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)Cc2cccc3c2cnn3C2CCCCO2)nc1C
InChIInChI=1S/C28H36N6O7S/c1-16-23(24(36)32-19(25(37)39-5)15-29-27(38)41-28(2,3)4)42-26(31-16)33-21(35)13-17-9-8-10-20-18(17)14-30-34(20)22-11-6-7-12-40-22/h8-10,14,19,22H,6-7,11-13,15H2,1-5H3,(H,29,38)(H,32,36)(H,31,33,35)/t19-,22?/m0/s1
InChIKeyMYVMUWRHINZPKH-YDNXMHBPSA-N
MW600.70 g/mol
LogP3.48
Rot. Bonds9

About methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 86671256) has the molecular formula C28H36N6O7S and a molecular weight of 600.70 g/mol. Its IUPAC name is methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID86671256
Molecular FormulaC28H36N6O7S
Molecular Weight600.70 g/mol
Exact Mass600.24
IUPAC Namemethyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)Cc2cccc3c2cnn3C2CCCCO2)nc1C
InChIInChI=1S/C28H36N6O7S/c1-16-23(24(36)32-19(25(37)39-5)15-29-27(38)41-28(2,3)4)42-26(31-16)33-21(35)13-17-9-8-10-20-18(17)14-30-34(20)22-11-6-7-12-40-22/h8-10,14,19,22H,6-7,11-13,15H2,1-5H3,(H,29,38)(H,32,36)(H,31,33,35)/t19-,22?/m0/s1
InChIKeyMYVMUWRHINZPKH-YDNXMHBPSA-N
XLogP3.48
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 86671256) is methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)Cc2cccc3c2cnn3C2CCCCO2)nc1C.
What is the InChIKey of methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MYVMUWRHINZPKH-YDNXMHBPSA-N. The full InChI is InChI=1S/C28H36N6O7S/c1-16-23(24(36)32-19(25(37)39-5)15-29-27(38)41-28(2,3)4)42-26(31-16)33-21(35)13-17-9-8-10-20-18(17)14-30-34(20)22-11-6-7-12-40-22/h8-10,14,19,22H,6-7,11-13,15H2,1-5H3,(H,29,38)(H,32,36)(H,31,33,35)/t19-,22?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 600.70 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-methyl-2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 86671256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).