tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

C30H36N4O6 — CID 108921237

IUPACtert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C30H36N4O6/c1-30(2,3)40-29(39)31-15-14-25(35)32-18-19-8-7-9-21(16-19)33-26(36)20-12-13-23-24(17-20)28(38)34(27(23)37)22-10-5-4-6-11-22/h7-9,12-13,16-17,22H,4-6,10-11,14-15,18H2,1-3H3,(H,31,39)(H,32,35)(H,33,36)
InChIKeyYWCFWZRWFBFFCB-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.40
Rot. Bonds8

About tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108921237) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108921237
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Nametert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C30H36N4O6/c1-30(2,3)40-29(39)31-15-14-25(35)32-18-19-8-7-9-21(16-19)33-26(36)20-12-13-23-24(17-20)28(38)34(27(23)37)22-10-5-4-6-11-22/h7-9,12-13,16-17,22H,4-6,10-11,14-15,18H2,1-3H3,(H,31,39)(H,32,35)(H,33,36)
InChIKeyYWCFWZRWFBFFCB-UHFFFAOYSA-N
XLogP4.40
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392
tert-butyl N-[3-[[3-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921459
tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921236
tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921247
tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921319
2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]isoindole-5-carboxamide
CID 108933259
tert-butyl N-[3-[[3-[(2,5-dichlorobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921309
2-cyclohexyl-1,3-dioxo-N-[3-oxo-3-(propan-2-ylamino)propyl]isoindole-5-carboxamide
CID 55599710
tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921513
tert-butyl N-[3-[[3-[(2-iodobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108921237) is tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1.
What is the InChIKey of tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is YWCFWZRWFBFFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-30(2,3)40-29(39)31-15-14-25(35)32-18-19-8-7-9-21(16-19)33-26(36)20-12-13-23-24(17-20)28(38)34(27(23)37)22-10-5-4-6-11-22/h7-9,12-13,16-17,22H,4-6,10-11,14-15,18H2,1-3H3,(H,31,39)(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 548.64 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).