tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate

C40H58FN5O6Si — CID 171762570

IUPACtert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate
SMILESCC(C)[Si](OC(CNC(=O)OC(C)(C)C)C[C@@H](CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccc(C#N)cc1)NC(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C40H58FN5O6Si/c1-24(2)53(25(3)4,26(5)6)52-31(23-44-37(48)50-39(7,8)9)20-30(45-38(49)51-40(10,11)12)22-43-36(47)35-34(28-15-13-27(21-42)14-16-28)32-19-29(41)17-18-33(32)46-35/h13-19,24-26,30-31,46H,20,22-23H2,1-12H3,(H,43,47)(H,44,48)(H,45,49)/t30-,31?/m0/s1
InChIKeyBYVYRZNUBLNXAJ-FSRLHOSWSA-N
MW752.02 g/mol
LogP8.94
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate (PubChem CID 171762570) has the molecular formula C40H58FN5O6Si and a molecular weight of 752.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate
PubChem CID171762570
Molecular FormulaC40H58FN5O6Si
Molecular Weight752.02 g/mol
Exact Mass751.41
IUPAC Nametert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate
SMILESCC(C)[Si](OC(CNC(=O)OC(C)(C)C)C[C@@H](CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccc(C#N)cc1)NC(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C40H58FN5O6Si/c1-24(2)53(25(3)4,26(5)6)52-31(23-44-37(48)50-39(7,8)9)20-30(45-38(49)51-40(10,11)12)22-43-36(47)35-34(28-15-13-27(21-42)14-16-28)32-19-29(41)17-18-33(32)46-35/h13-19,24-26,30-31,46H,20,22-23H2,1-12H3,(H,43,47)(H,44,48)(H,45,49)/t30-,31?/m0/s1
InChIKeyBYVYRZNUBLNXAJ-FSRLHOSWSA-N
XLogP8.94
TPSA154.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.02
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate (CID 171762570) is tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate is CC(C)[Si](OC(CNC(=O)OC(C)(C)C)C[C@@H](CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccc(C#N)cc1)NC(=O)OC(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate?
The InChIKey is BYVYRZNUBLNXAJ-FSRLHOSWSA-N. The full InChI is InChI=1S/C40H58FN5O6Si/c1-24(2)53(25(3)4,26(5)6)52-31(23-44-37(48)50-39(7,8)9)20-30(45-38(49)51-40(10,11)12)22-43-36(47)35-34(28-15-13-27(21-42)14-16-28)32-19-29(41)17-18-33(32)46-35/h13-19,24-26,30-31,46H,20,22-23H2,1-12H3,(H,43,47)(H,44,48)(H,45,49)/t30-,31?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate has a molecular weight of 752.02 g/mol, XLogP of 8.94, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate is sourced from PubChem (CID 171762570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).