9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate

C50H47N5O5 — CID 127239879

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
SMILESC/C(=N/NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C50H47N5O5/c1-34-26-28-36(29-27-34)32-51-47(57)35(2)54-55-48(58)45(52-49(59)60-33-44-42-24-14-12-22-40(42)41-23-13-15-25-43(41)44)30-31-46(56)53-50(37-16-6-3-7-17-37,38-18-8-4-9-19-38)39-20-10-5-11-21-39/h3-29,44-45H,30-33H2,1-2H3,(H,51,57)(H,52,59)(H,53,56)(H,55,58)/b54-35-/t45-/m0/s1
InChIKeyASTJQFVIVLLGSJ-DIYYYOMMSA-N
MW797.96 g/mol
LogP7.90
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate (PubChem CID 127239879) has the molecular formula C50H47N5O5 and a molecular weight of 797.96 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
PubChem CID127239879
Molecular FormulaC50H47N5O5
Molecular Weight797.96 g/mol
Exact Mass797.36
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
SMILESC/C(=N/NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C50H47N5O5/c1-34-26-28-36(29-27-34)32-51-47(57)35(2)54-55-48(58)45(52-49(59)60-33-44-42-24-14-12-22-40(42)41-23-13-15-25-43(41)44)30-31-46(56)53-50(37-16-6-3-7-17-37,38-18-8-4-9-19-38)39-20-10-5-11-21-39/h3-29,44-45H,30-33H2,1-2H3,(H,51,57)(H,52,59)(H,53,56)(H,55,58)/b54-35-/t45-/m0/s1
InChIKeyASTJQFVIVLLGSJ-DIYYYOMMSA-N
XLogP7.90
TPSA137.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.96
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate with MolForge

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Related Compounds

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]-2-methylpropanoic acid
CID 175957409
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
9H-fluoren-9-ylmethyl N-[(2R)-1-[[4-(aminomethyl)phenyl]methylamino]-1,5-dioxohexan-2-yl]carbamate
CID 58991303
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 162774475
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-phenylpropan-2-ylamino)pentanoic acid
CID 67332837

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate (CID 127239879) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate is C/C(=N/NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?
The InChIKey is ASTJQFVIVLLGSJ-DIYYYOMMSA-N. The full InChI is InChI=1S/C50H47N5O5/c1-34-26-28-36(29-27-34)32-51-47(57)35(2)54-55-48(58)45(52-49(59)60-33-44-42-24-14-12-22-40(42)41-23-13-15-25-43(41)44)30-31-46(56)53-50(37-16-6-3-7-17-37,38-18-8-4-9-19-38)39-20-10-5-11-21-39/h3-29,44-45H,30-33H2,1-2H3,(H,51,57)(H,52,59)(H,53,56)(H,55,58)/b54-35-/t45-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate has a molecular weight of 797.96 g/mol, XLogP of 7.90, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 127239879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).