9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate

C39H37N3O3 — CID 163342980

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C(NCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(N)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H37N3O3/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)41-25-24-36(37(40)43)42-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,41H,24-26H2,1H3,(H2,40,43)(H,42,44)/t36-/m0/s1
InChIKeyAIVSVTFSBHHOCB-BHVANESWSA-N
MW595.74 g/mol
LogP6.66
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 163342980) has the molecular formula C39H37N3O3 and a molecular weight of 595.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID163342980
Molecular FormulaC39H37N3O3
Molecular Weight595.74 g/mol
Exact Mass595.28
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C(NCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(N)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H37N3O3/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)41-25-24-36(37(40)43)42-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,41H,24-26H2,1H3,(H2,40,43)(H,42,44)/t36-/m0/s1
InChIKeyAIVSVTFSBHHOCB-BHVANESWSA-N
XLogP6.66
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
CID 46737310
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid
CID 70962976
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725
bis(4-methylphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoate
CID 51341199

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate (CID 163342980) is 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate is Cc1ccc(C(NCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(N)=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is AIVSVTFSBHHOCB-BHVANESWSA-N. The full InChI is InChI=1S/C39H37N3O3/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)41-25-24-36(37(40)43)42-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,41H,24-26H2,1H3,(H2,40,43)(H,42,44)/t36-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 595.74 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163342980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).