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

C31H42N4O7 — CID 22958055

IUPAC9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCC(CO)NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H42N4O7/c1-30(2,3)41-28(38)34-26(35-29(39)42-31(4,5)6)32-17-11-12-20(18-36)33-27(37)40-19-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h7-10,13-16,20,25,36H,11-12,17-19H2,1-6H3,(H,33,37)(H2,32,34,35,38,39)
InChIKeyRRPUQRCZHZIZBJ-UHFFFAOYSA-N
MW582.70 g/mol
LogP5.07
Rot. Bonds8

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

9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate (PubChem CID 22958055) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate
PubChem CID22958055
Molecular FormulaC31H42N4O7
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Name9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCC(CO)NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H42N4O7/c1-30(2,3)41-28(38)34-26(35-29(39)42-31(4,5)6)32-17-11-12-20(18-36)33-27(37)40-19-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h7-10,13-16,20,25,36H,11-12,17-19H2,1-6H3,(H,33,37)(H2,32,34,35,38,39)
InChIKeyRRPUQRCZHZIZBJ-UHFFFAOYSA-N
XLogP5.07
TPSA147.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.07
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

9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135364174
(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 51340588
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxyhexan-2-yl]carbamate
CID 57359373
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 59837877
tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158011128
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894
9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate
CID 132608456
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 155904032
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate (CID 22958055) is 9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(=NCCCC(CO)NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate?
The InChIKey is RRPUQRCZHZIZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-30(2,3)41-28(38)34-26(35-29(39)42-31(4,5)6)32-17-11-12-20(18-36)33-27(37)40-19-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h7-10,13-16,20,25,36H,11-12,17-19H2,1-6H3,(H,33,37)(H2,32,34,35,38,39).
What are the key properties of 9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate has a molecular weight of 582.70 g/mol, XLogP of 5.07, 8 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-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 22958055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).