9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C50H68N2O5Si — CID 58841968

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC(CCNC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C50H68N2O5Si/c1-5-6-7-8-9-10-11-12-13-14-17-26-39(57-58(50(2,3)4,40-27-18-15-19-28-40)41-29-20-16-21-30-41)35-36-51-48(54)47(37-53)52-49(55)56-38-46-44-33-24-22-31-42(44)43-32-23-25-34-45(43)46/h15-16,18-25,27-34,39,46-47,53H,5-14,17,26,35-38H2,1-4H3,(H,51,54)(H,52,55)/t39?,47-/m0/s1
InChIKeyILDQMIKZRFGFKH-SGFMEJCTSA-N
MW805.19 g/mol
LogP10.04
Rot. Bonds24

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 58841968) has the molecular formula C50H68N2O5Si and a molecular weight of 805.19 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID58841968
Molecular FormulaC50H68N2O5Si
Molecular Weight805.19 g/mol
Exact Mass804.49
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC(CCNC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C50H68N2O5Si/c1-5-6-7-8-9-10-11-12-13-14-17-26-39(57-58(50(2,3)4,40-27-18-15-19-28-40)41-29-20-16-21-30-41)35-36-51-48(54)47(37-53)52-49(55)56-38-46-44-33-24-22-31-42(44)43-32-23-25-34-45(43)46/h15-16,18-25,27-34,39,46-47,53H,5-14,17,26,35-38H2,1-4H3,(H,51,54)(H,52,55)/t39?,47-/m0/s1
InChIKeyILDQMIKZRFGFKH-SGFMEJCTSA-N
XLogP10.04
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.19
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 58841936
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
9H-fluoren-9-ylmethyl N-[(2R)-1-(2-fluorooxyethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 129103026
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 58841968) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCCCCCCCCC(CCNC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is ILDQMIKZRFGFKH-SGFMEJCTSA-N. The full InChI is InChI=1S/C50H68N2O5Si/c1-5-6-7-8-9-10-11-12-13-14-17-26-39(57-58(50(2,3)4,40-27-18-15-19-28-40)41-29-20-16-21-30-41)35-36-51-48(54)47(37-53)52-49(55)56-38-46-44-33-24-22-31-42(44)43-32-23-25-34-45(43)46/h15-16,18-25,27-34,39,46-47,53H,5-14,17,26,35-38H2,1-4H3,(H,51,54)(H,52,55)/t39?,47-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 805.19 g/mol, XLogP of 10.04, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[tert-butyl(diphenyl)silyl]oxyhexadecylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58841968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).