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

C32H51N3O6Si — CID 10941030

IUPACtert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]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](N)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H51N3O6Si/c1-31(2,3)40-30(38)35-20-22(23-14-10-11-16-26(23)35)19-25(29(37)39-7)34-27(36)18-17-21-13-12-15-24(33)28(21)41-42(8,9)32(4,5)6/h10-11,14,16,20-21,24-25,28H,12-13,15,17-19,33H2,1-9H3,(H,34,36)/t21-,24-,25+,28?/m1/s1
InChIKeyWAVMPSXCVAPSKG-QPDMWIMMSA-N
MW601.86 g/mol
LogP5.92
Rot. Bonds9

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

tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate (PubChem CID 10941030) has the molecular formula C32H51N3O6Si and a molecular weight of 601.86 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate
PubChem CID10941030
Molecular FormulaC32H51N3O6Si
Molecular Weight601.86 g/mol
Exact Mass601.35
IUPAC Nametert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]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](N)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H51N3O6Si/c1-31(2,3)40-30(38)35-20-22(23-14-10-11-16-26(23)35)19-25(29(37)39-7)34-27(36)18-17-21-13-12-15-24(33)28(21)41-42(8,9)32(4,5)6/h10-11,14,16,20-21,24-25,28H,12-13,15,17-19,33H2,1-9H3,(H,34,36)/t21-,24-,25+,28?/m1/s1
InChIKeyWAVMPSXCVAPSKG-QPDMWIMMSA-N
XLogP5.92
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.86
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 100966744
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175675742
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]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](N)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The InChIKey is WAVMPSXCVAPSKG-QPDMWIMMSA-N. The full InChI is InChI=1S/C32H51N3O6Si/c1-31(2,3)40-30(38)35-20-22(23-14-10-11-16-26(23)35)19-25(29(37)39-7)34-27(36)18-17-21-13-12-15-24(33)28(21)41-42(8,9)32(4,5)6/h10-11,14,16,20-21,24-25,28H,12-13,15,17-19,33H2,1-9H3,(H,34,36)/t21-,24-,25+,28?/m1/s1.
What are the key properties of tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate has a molecular weight of 601.86 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-[3-[(1R,3R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 10941030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).