9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate

C43H65N5O7 — CID 135364174

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCCCCCNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C43H65N5O7/c1-8-9-10-11-12-13-14-15-16-21-28-44-37(49)36(27-22-29-45-38(47-40(51)54-42(2,3)4)48-41(52)55-43(5,6)7)46-39(50)53-30-35-33-25-19-17-23-31(33)32-24-18-20-26-34(32)35/h17-20,23-26,35-36H,8-16,21-22,27-30H2,1-7H3,(H,44,49)(H,46,50)(H2,45,47,48,51,52)/t36-/m0/s1
InChIKeyIRFWETBOWUNEBF-BHVANESWSA-N
MW764.02 g/mol
LogP9.12
Rot. Bonds19

About 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate (PubChem CID 135364174) has the molecular formula C43H65N5O7 and a molecular weight of 764.02 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
PubChem CID135364174
Molecular FormulaC43H65N5O7
Molecular Weight764.02 g/mol
Exact Mass763.49
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCCCCCNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C43H65N5O7/c1-8-9-10-11-12-13-14-15-16-21-28-44-37(49)36(27-22-29-45-38(47-40(51)54-42(2,3)4)48-41(52)55-43(5,6)7)46-39(50)53-30-35-33-25-19-17-23-31(33)32-24-18-20-26-34(32)35/h17-20,23-26,35-36H,8-16,21-22,27-30H2,1-7H3,(H,44,49)(H,46,50)(H2,45,47,48,51,52)/t36-/m0/s1
InChIKeyIRFWETBOWUNEBF-BHVANESWSA-N
XLogP9.12
TPSA156.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate
CID 22958055
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
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
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158011128
(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 51340588
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131729184
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate (CID 135364174) is 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate is CCCCCCCCCCCCNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is IRFWETBOWUNEBF-BHVANESWSA-N. The full InChI is InChI=1S/C43H65N5O7/c1-8-9-10-11-12-13-14-15-16-21-28-44-37(49)36(27-22-29-45-38(47-40(51)54-42(2,3)4)48-41(52)55-43(5,6)7)46-39(50)53-30-35-33-25-19-17-23-31(33)32-24-18-20-26-34(32)35/h17-20,23-26,35-36H,8-16,21-22,27-30H2,1-7H3,(H,44,49)(H,46,50)(H2,45,47,48,51,52)/t36-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 764.02 g/mol, XLogP of 9.12, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 135364174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).