tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate

C40H57N3O8Si — CID 11814612

IUPACtert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate
SMILESCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H57N3O8Si/c1-39(2,3)50-38(47)43-25-29(30-19-13-14-21-33(30)43)24-32(36(45)48-7)41-34(44)23-22-28-18-15-20-31(35(28)51-52(8,9)40(4,5)6)42-37(46)49-26-27-16-11-10-12-17-27/h10-14,16-17,19,21,25,28,31-32,35H,15,18,20,22-24,26H2,1-9H3,(H,41,44)(H,42,46)/t28-,31-,32+,35?/m1/s1
InChIKeyKTYPGLVNWHNJDE-GOCVQRHPSA-N
MW736.00 g/mol
LogP7.89
Rot. Bonds12

About tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate (PubChem CID 11814612) has the molecular formula C40H57N3O8Si and a molecular weight of 736.00 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate
PubChem CID11814612
Molecular FormulaC40H57N3O8Si
Molecular Weight736.00 g/mol
Exact Mass735.39
IUPAC Nametert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate
SMILESCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H57N3O8Si/c1-39(2,3)50-38(47)43-25-29(30-19-13-14-21-33(30)43)24-32(36(45)48-7)41-34(44)23-22-28-18-15-20-31(35(28)51-52(8,9)40(4,5)6)42-37(46)49-26-27-16-11-10-12-17-27/h10-14,16-17,19,21,25,28,31-32,35H,15,18,20,22-24,26H2,1-9H3,(H,41,44)(H,42,46)/t28-,31-,32+,35?/m1/s1
InChIKeyKTYPGLVNWHNJDE-GOCVQRHPSA-N
XLogP7.89
TPSA134.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.00
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 10941030
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
CID 11307063
benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 11112534
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11615097
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
CID 71567175
tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
CID 159256167
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 100966744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate (CID 11814612) is tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate is COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The InChIKey is KTYPGLVNWHNJDE-GOCVQRHPSA-N. The full InChI is InChI=1S/C40H57N3O8Si/c1-39(2,3)50-38(47)43-25-29(30-19-13-14-21-33(30)43)24-32(36(45)48-7)41-34(44)23-22-28-18-15-20-31(35(28)51-52(8,9)40(4,5)6)42-37(46)49-26-27-16-11-10-12-17-27/h10-14,16-17,19,21,25,28,31-32,35H,15,18,20,22-24,26H2,1-9H3,(H,41,44)(H,42,46)/t28-,31-,32+,35?/m1/s1.
What are the key properties of tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate has a molecular weight of 736.00 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 11814612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).