trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate

C37H45N3O5Si — CID 164771662

IUPACtrimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](CC(=O)O[Si](C)(C)C)Cc1cn(C)c2ccccc12
InChIInChI=1S/C37H45N3O5Si/c1-24(2)35(38-37(43)44-23-32-30-17-10-8-15-28(30)29-16-9-11-18-31(29)32)36(42)40(4)26(21-34(41)45-46(5,6)7)20-25-22-39(3)33-19-13-12-14-27(25)33/h8-19,22,24,26,32,35H,20-21,23H2,1-7H3,(H,38,43)/t26-,35-/m0/s1
InChIKeyUVHHKWFOOFYPSL-CYFIQEHSSA-N
MW639.87 g/mol
LogP6.88
Rot. Bonds11

About trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate

trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate (PubChem CID 164771662) has the molecular formula C37H45N3O5Si and a molecular weight of 639.87 g/mol. Its IUPAC name is trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate.

Molecular Properties

Compound Nametrimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate
PubChem CID164771662
Molecular FormulaC37H45N3O5Si
Molecular Weight639.87 g/mol
Exact Mass639.31
IUPAC Nametrimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](CC(=O)O[Si](C)(C)C)Cc1cn(C)c2ccccc12
InChIInChI=1S/C37H45N3O5Si/c1-24(2)35(38-37(43)44-23-32-30-17-10-8-15-28(30)29-16-9-11-18-31(29)32)36(42)40(4)26(21-34(41)45-46(5,6)7)20-25-22-39(3)33-19-13-12-14-27(25)33/h8-19,22,24,26,32,35H,20-21,23H2,1-7H3,(H,38,43)/t26-,35-/m0/s1
InChIKeyUVHHKWFOOFYPSL-CYFIQEHSSA-N
XLogP6.88
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.87
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid
CID 170110262
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536459
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 25150562
9H-fluoren-9-ylmethyl acetate;(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 157266317

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate?
The IUPAC name of trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate (CID 164771662) is trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate.
What is the SMILES notation for trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate?
The canonical SMILES for trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](CC(=O)O[Si](C)(C)C)Cc1cn(C)c2ccccc12.
What is the InChIKey of trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate?
The InChIKey is UVHHKWFOOFYPSL-CYFIQEHSSA-N. The full InChI is InChI=1S/C37H45N3O5Si/c1-24(2)35(38-37(43)44-23-32-30-17-10-8-15-28(30)29-16-9-11-18-31(29)32)36(42)40(4)26(21-34(41)45-46(5,6)7)20-25-22-39(3)33-19-13-12-14-27(25)33/h8-19,22,24,26,32,35H,20-21,23H2,1-7H3,(H,38,43)/t26-,35-/m0/s1.
What are the key properties of trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate?
trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate has a molecular weight of 639.87 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate is sourced from PubChem (CID 164771662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).