9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate

C35H42BN3O6 — CID 140689944

IUPAC9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(C)[C@@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N(C)C(=O)OC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H42BN3O6/c1-21(2)29(39(8)33(42)43-30-27-15-11-9-13-25(27)26-14-10-12-16-28(26)30)32(41)37-22(3)31(40)38-24-19-17-23(18-20-24)36-44-34(4,5)35(6,7)45-36/h9-22,29-30H,1-8H3,(H,37,41)(H,38,40)/t22-,29-/m0/s1
InChIKeyCHHNJQKCMJIAHL-ZTOMLWHTSA-N
MW611.55 g/mol
LogP5.29
Rot. Bonds8

About 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate

9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 140689944) has the molecular formula C35H42BN3O6 and a molecular weight of 611.55 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
PubChem CID140689944
Molecular FormulaC35H42BN3O6
Molecular Weight611.55 g/mol
Exact Mass611.32
IUPAC Name9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(C)[C@@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N(C)C(=O)OC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H42BN3O6/c1-21(2)29(39(8)33(42)43-30-27-15-11-9-13-25(27)26-14-10-12-16-28(26)30)32(41)37-22(3)31(40)38-24-19-17-23(18-20-24)36-44-34(4,5)35(6,7)45-36/h9-22,29-30H,1-8H3,(H,37,41)(H,38,40)/t22-,29-/m0/s1
InChIKeyCHHNJQKCMJIAHL-ZTOMLWHTSA-N
XLogP5.29
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 90247031
9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[1-hydroxy-2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 176888958
(9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate
CID 163550755
9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
CID 171812068
9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 131743762
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 171887670
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid
CID 155320317
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate (CID 140689944) is 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate is CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N(C)C(=O)OC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is CHHNJQKCMJIAHL-ZTOMLWHTSA-N. The full InChI is InChI=1S/C35H42BN3O6/c1-21(2)29(39(8)33(42)43-30-27-15-11-9-13-25(27)26-14-10-12-16-28(26)30)32(41)37-22(3)31(40)38-24-19-17-23(18-20-24)36-44-34(4,5)35(6,7)45-36/h9-22,29-30H,1-8H3,(H,37,41)(H,38,40)/t22-,29-/m0/s1.
What are the key properties of 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate?
9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 611.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 140689944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).