tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate

C41H45N7O4S — CID 171795254

IUPACtert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate
SMILESCc1ccc(C2=N[C@@](C)(CC(=O)NC(C)c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C41H45N7O4S/c1-23-14-16-29(17-15-23)35-34-24(2)26(4)53-37(34)48-27(5)46-47-38(48)41(9,45-35)22-33(49)42-25(3)28-18-20-30(21-19-28)36(50)43-31-12-10-11-13-32(31)44-39(51)52-40(6,7)8/h10-21,25H,22H2,1-9H3,(H,42,49)(H,43,50)(H,44,51)/t25?,41-/m0/s1
InChIKeyQYFPGVDQYMBZBE-OSEZLLRUSA-N
MW731.92 g/mol
LogP8.50
Rot. Bonds8

About tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate (PubChem CID 171795254) has the molecular formula C41H45N7O4S and a molecular weight of 731.92 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate
PubChem CID171795254
Molecular FormulaC41H45N7O4S
Molecular Weight731.92 g/mol
Exact Mass731.33
IUPAC Nametert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate
SMILESCc1ccc(C2=N[C@@](C)(CC(=O)NC(C)c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C41H45N7O4S/c1-23-14-16-29(17-15-23)35-34-24(2)26(4)53-37(34)48-27(5)46-47-38(48)41(9,45-35)22-33(49)42-25(3)28-18-20-30(21-19-28)36(50)43-31-12-10-11-13-32(31)44-39(51)52-40(6,7)8/h10-21,25H,22H2,1-9H3,(H,42,49)(H,43,50)(H,44,51)/t25?,41-/m0/s1
InChIKeyQYFPGVDQYMBZBE-OSEZLLRUSA-N
XLogP8.50
TPSA139.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

2-[7-(4-chlorophenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 123436752
tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
CID 20786184
tert-butyl acetate;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144853771
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl 2-[(9R)-4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 126619973
7-(4-chlorophenyl)-N,4,5,9,13-pentamethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 57405434
tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930529
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide
CID 156532180
tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 139482487
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate (CID 171795254) is tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate is Cc1ccc(C2=N[C@@](C)(CC(=O)NC(C)c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is QYFPGVDQYMBZBE-OSEZLLRUSA-N. The full InChI is InChI=1S/C41H45N7O4S/c1-23-14-16-29(17-15-23)35-34-24(2)26(4)53-37(34)48-27(5)46-47-38(48)41(9,45-35)22-33(49)42-25(3)28-18-20-30(21-19-28)36(50)43-31-12-10-11-13-32(31)44-39(51)52-40(6,7)8/h10-21,25H,22H2,1-9H3,(H,42,49)(H,43,50)(H,44,51)/t25?,41-/m0/s1.
What are the key properties of tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 731.92 g/mol, XLogP of 8.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[1-[[2-[(9S)-4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 171795254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).