[2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate

C44H58N4O9 — CID 174698427

IUPAC[2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate
SMILESCCCCCC(=O)OCc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H58N4O9/c1-8-9-10-25-38(49)54-28-34-35(46-39(50)37(48-42(53)57-44(5,6)7)22-15-16-26-45-40(51)56-43(2,3)4)23-17-24-36(34)47-41(52)55-27-33-31-20-13-11-18-29(31)30-19-12-14-21-32(30)33/h11-14,17-21,23-24,33,37H,8-10,15-16,22,25-28H2,1-7H3,(H,45,51)(H,46,50)(H,47,52)(H,48,53)/t37-/m0/s1
InChIKeyUPVMAXBWEBCTQP-QNGWXLTQSA-N
MW786.97 g/mol
LogP9.20
Rot. Bonds17

About [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate

[2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate (PubChem CID 174698427) has the molecular formula C44H58N4O9 and a molecular weight of 786.97 g/mol. Its IUPAC name is [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate.

Molecular Properties

Compound Name[2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate
PubChem CID174698427
Molecular FormulaC44H58N4O9
Molecular Weight786.97 g/mol
Exact Mass786.42
IUPAC Name[2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate
SMILESCCCCCC(=O)OCc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H58N4O9/c1-8-9-10-25-38(49)54-28-34-35(46-39(50)37(48-42(53)57-44(5,6)7)22-15-16-26-45-40(51)56-43(2,3)4)23-17-24-36(34)47-41(52)55-27-33-31-20-13-11-18-29(31)30-19-12-14-21-32(30)33/h11-14,17-21,23-24,33,37H,8-10,15-16,22,25-28H2,1-7H3,(H,45,51)(H,46,50)(H,47,52)(H,48,53)/t37-/m0/s1
InChIKeyUPVMAXBWEBCTQP-QNGWXLTQSA-N
XLogP9.20
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
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 N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131729184
9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135364174
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate?
The IUPAC name of [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate (CID 174698427) is [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate.
What is the SMILES notation for [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate?
The canonical SMILES for [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate is CCCCCC(=O)OCc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate?
The InChIKey is UPVMAXBWEBCTQP-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H58N4O9/c1-8-9-10-25-38(49)54-28-34-35(46-39(50)37(48-42(53)57-44(5,6)7)22-15-16-26-45-40(51)56-43(2,3)4)23-17-24-36(34)47-41(52)55-27-33-31-20-13-11-18-29(31)30-19-12-14-21-32(30)33/h11-14,17-21,23-24,33,37H,8-10,15-16,22,25-28H2,1-7H3,(H,45,51)(H,46,50)(H,47,52)(H,48,53)/t37-/m0/s1.
What are the key properties of [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate?
[2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate has a molecular weight of 786.97 g/mol, XLogP of 9.20, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl hexanoate is sourced from PubChem (CID 174698427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).