tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate

C28H36N6O4 — CID 90063085

IUPACtert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
SMILESCC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(cccc2-c2cn(-c3ccncc3)nn2)C1=O
InChIInChI=1S/C28H36N6O4/c1-18(2)33-15-19(3)24(17-32(7)27(36)38-28(4,5)6)37-25-21(9-8-10-22(25)26(33)35)23-16-34(31-30-23)20-11-13-29-14-12-20/h8-14,16,18-19,24H,15,17H2,1-7H3/t19-,24+/m0/s1
InChIKeyPMMPZGJMESBJHC-YADARESESA-N
MW520.63 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate

tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate (PubChem CID 90063085) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
PubChem CID90063085
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Nametert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
SMILESCC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(cccc2-c2cn(-c3ccncc3)nn2)C1=O
InChIInChI=1S/C28H36N6O4/c1-18(2)33-15-19(3)24(17-32(7)27(36)38-28(4,5)6)37-25-21(9-8-10-22(25)26(33)35)23-16-34(31-30-23)20-11-13-29-14-12-20/h8-14,16,18-19,24H,15,17H2,1-7H3/t19-,24+/m0/s1
InChIKeyPMMPZGJMESBJHC-YADARESESA-N
XLogP4.44
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate 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-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
CID 57345714
tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 90063140
(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
CID 90063080
tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 118874868
tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate
CID 144580325
2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
CID 76518553
tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 118874800
tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate
CID 159706769
N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylpyridine-4-carboxamide
CID 56835559
N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123535112
3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 134829969
N-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123360173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate (CID 90063085) is tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate is CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(cccc2-c2cn(-c3ccncc3)nn2)C1=O.
What is the InChIKey of tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate?
The InChIKey is PMMPZGJMESBJHC-YADARESESA-N. The full InChI is InChI=1S/C28H36N6O4/c1-18(2)33-15-19(3)24(17-32(7)27(36)38-28(4,5)6)37-25-21(9-8-10-22(25)26(33)35)23-16-34(31-30-23)20-11-13-29-14-12-20/h8-14,16,18-19,24H,15,17H2,1-7H3/t19-,24+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate is sourced from PubChem (CID 90063085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).