tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene

C40H59N5O5S — CID 143234506

IUPACtert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene
SMILESCC.CC(NC(=O)OC(C)(C)C)c1cnc(C2C=C(N(C)S(C)(=O)=O)N=C(N(Cc3ccccc3)CC3CCC3C)CC2)o1.Cc1ccccc1
InChIInChI=1S/C31H45N5O5S.C7H8.C2H6/c1-21-13-14-25(21)20-36(19-23-11-9-8-10-12-23)27-16-15-24(17-28(34-27)35(6)42(7,38)39)29-32-18-26(40-29)22(2)33-30(37)41-31(3,4)5;1-7-5-3-2-4-6-7;1-2/h8-12,17-18,21-22,24-25H,13-16,19-20H2,1-7H3,(H,33,37);2-6H,1H3;1-2H3
InChIKeyZYHMEDUIQAJKMR-UHFFFAOYSA-N
MW722.01 g/mol
LogP8.84
Rot. Bonds9

About tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene

tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene (PubChem CID 143234506) has the molecular formula C40H59N5O5S and a molecular weight of 722.01 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene
PubChem CID143234506
Molecular FormulaC40H59N5O5S
Molecular Weight722.01 g/mol
Exact Mass721.42
IUPAC Nametert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene
SMILESCC.CC(NC(=O)OC(C)(C)C)c1cnc(C2C=C(N(C)S(C)(=O)=O)N=C(N(Cc3ccccc3)CC3CCC3C)CC2)o1.Cc1ccccc1
InChIInChI=1S/C31H45N5O5S.C7H8.C2H6/c1-21-13-14-25(21)20-36(19-23-11-9-8-10-12-23)27-16-15-24(17-28(34-27)35(6)42(7,38)39)29-32-18-26(40-29)22(2)33-30(37)41-31(3,4)5;1-7-5-3-2-4-6-7;1-2/h8-12,17-18,21-22,24-25H,13-16,19-20H2,1-7H3,(H,33,37);2-6H,1H3;1-2H3
InChIKeyZYHMEDUIQAJKMR-UHFFFAOYSA-N
XLogP8.84
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.01
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[benzyl(trimethylsilylmethyl)amino]-1-oxopropan-2-yl]carbamate
CID 174058064
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butan-2-yl]carbamate
CID 131010587
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
CID 102729509
tert-butyl N-[1-[5-(dibenzylamino)-2-pyridinyl]propyl]carbamate
CID 90356827
lithium 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-phenylmethoxy-2-pyridinyl)acetate
CID 153367842
tert-butyl N-[1-[benzyl-(2-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 156753354
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
CID 130869227
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene?
The IUPAC name of tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene (CID 143234506) is tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene.
What is the SMILES notation for tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene?
The canonical SMILES for tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene is CC.CC(NC(=O)OC(C)(C)C)c1cnc(C2C=C(N(C)S(C)(=O)=O)N=C(N(Cc3ccccc3)CC3CCC3C)CC2)o1.Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene?
The InChIKey is ZYHMEDUIQAJKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O5S.C7H8.C2H6/c1-21-13-14-25(21)20-36(19-23-11-9-8-10-12-23)27-16-15-24(17-28(34-27)35(6)42(7,38)39)29-32-18-26(40-29)22(2)33-30(37)41-31(3,4)5;1-7-5-3-2-4-6-7;1-2/h8-12,17-18,21-22,24-25H,13-16,19-20H2,1-7H3,(H,33,37);2-6H,1H3;1-2H3.
What are the key properties of tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene?
tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene has a molecular weight of 722.01 g/mol, XLogP of 8.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene is sourced from PubChem (CID 143234506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).