9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate

C46H41N3O5 — CID 167312927

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
SMILESO=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H41N3O5/c50-30-32-24-26-36(27-25-32)47-44(52)42(48-45(53)54-31-41-39-22-12-10-20-37(39)38-21-11-13-23-40(38)41)28-29-43(51)49-46(33-14-4-1-5-15-33,34-16-6-2-7-17-34)35-18-8-3-9-19-35/h1-27,41-42,50H,28-31H2,(H,47,52)(H,48,53)(H,49,51)/t42-/m0/s1
InChIKeyXFUKHJYWFOMGOO-WBCKFURZSA-N
MW715.85 g/mol
LogP7.91
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate (PubChem CID 167312927) has the molecular formula C46H41N3O5 and a molecular weight of 715.85 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
PubChem CID167312927
Molecular FormulaC46H41N3O5
Molecular Weight715.85 g/mol
Exact Mass715.30
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
SMILESO=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H41N3O5/c50-30-32-24-26-36(27-25-32)47-44(52)42(48-45(53)54-31-41-39-22-12-10-20-37(39)38-21-11-13-23-40(38)41)28-29-43(51)49-46(33-14-4-1-5-15-33,34-16-6-2-7-17-34)35-18-8-3-9-19-35/h1-27,41-42,50H,28-31H2,(H,47,52)(H,48,53)(H,49,51)/t42-/m0/s1
InChIKeyXFUKHJYWFOMGOO-WBCKFURZSA-N
XLogP7.91
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.85
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
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
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate (CID 167312927) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate is O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?
The InChIKey is XFUKHJYWFOMGOO-WBCKFURZSA-N. The full InChI is InChI=1S/C46H41N3O5/c50-30-32-24-26-36(27-25-32)47-44(52)42(48-45(53)54-31-41-39-22-12-10-20-37(39)38-21-11-13-23-40(38)41)28-29-43(51)49-46(33-14-4-1-5-15-33,34-16-6-2-7-17-34)35-18-8-3-9-19-35/h1-27,41-42,50H,28-31H2,(H,47,52)(H,48,53)(H,49,51)/t42-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate has a molecular weight of 715.85 g/mol, XLogP of 7.91, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 167312927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).