9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C43H67N5O6S — CID 146209755

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CS)C(=O)NCC(O)NC
InChIInChI=1S/C43H67N5O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-39(49)45-28-21-20-26-37(42(52)47-38(31-55)41(51)46-29-40(50)44-2)48-43(53)54-30-36-34-24-18-16-22-32(34)33-23-17-19-25-35(33)36/h16-19,22-25,36-38,40,44,50,55H,3-15,20-21,26-31H2,1-2H3,(H,45,49)(H,46,51)(H,47,52)(H,48,53)/t37-,38?,40?/m0/s1
InChIKeyOOUNEJIOLZTKJW-KOVISCDXSA-N
MW782.10 g/mol
LogP6.73
Rot. Bonds29

About 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 146209755) has the molecular formula C43H67N5O6S and a molecular weight of 782.10 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID146209755
Molecular FormulaC43H67N5O6S
Molecular Weight782.10 g/mol
Exact Mass781.48
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CS)C(=O)NCC(O)NC
InChIInChI=1S/C43H67N5O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-39(49)45-28-21-20-26-37(42(52)47-38(31-55)41(51)46-29-40(50)44-2)48-43(53)54-30-36-34-24-18-16-22-32(34)33-23-17-19-25-35(33)36/h16-19,22-25,36-38,40,44,50,55H,3-15,20-21,26-31H2,1-2H3,(H,45,49)(H,46,51)(H,47,52)(H,48,53)/t37-,38?,40?/m0/s1
InChIKeyOOUNEJIOLZTKJW-KOVISCDXSA-N
XLogP6.73
TPSA157.89 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.10
LogP ≤ 56.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736229
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736233
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
9H-fluoren-9-ylmethyl N-[6-[[6-[[1-[[1-[[1-[[1-[[1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809123
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
CID 88558125
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
9H-fluoren-9-ylmethyl N-[1-[[1-[[6-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]amino]-6-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 71312617

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 146209755) is 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate is CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CS)C(=O)NCC(O)NC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is OOUNEJIOLZTKJW-KOVISCDXSA-N. The full InChI is InChI=1S/C43H67N5O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-39(49)45-28-21-20-26-37(42(52)47-38(31-55)41(51)46-29-40(50)44-2)48-43(53)54-30-36-34-24-18-16-22-32(34)33-23-17-19-25-35(33)36/h16-19,22-25,36-38,40,44,50,55H,3-15,20-21,26-31H2,1-2H3,(H,45,49)(H,46,51)(H,47,52)(H,48,53)/t37-,38?,40?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 782.10 g/mol, XLogP of 6.73, 29 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 146209755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).