tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate

C38H46Cl2N4O7S — CID 163240819

IUPACtert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2[C@H]3OC3N([C@H](CS(=O)(=O)c3ccccc3O)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C38H46Cl2N4O7S/c1-38(2,3)51-37(47)42-26-20-30-34-36(50-34)43(18-17-27(44(30)22-26)15-13-24-9-5-4-6-10-24)31(23-52(48,49)33-12-8-7-11-32(33)45)35(46)41-21-25-14-16-28(39)29(40)19-25/h4-12,14,16,19,26-27,30-31,34,36,45H,13,15,17-18,20-23H2,1-3H3,(H,41,46)(H,42,47)/t26-,27?,30+,31-,34-,36?/m1/s1
InChIKeyUQGYKUBFXBUVRB-FMSFETGESA-N
MW773.78 g/mol
LogP5.56
Rot. Bonds11

About tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate

tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate (PubChem CID 163240819) has the molecular formula C38H46Cl2N4O7S and a molecular weight of 773.78 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate
PubChem CID163240819
Molecular FormulaC38H46Cl2N4O7S
Molecular Weight773.78 g/mol
Exact Mass772.25
IUPAC Nametert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2[C@H]3OC3N([C@H](CS(=O)(=O)c3ccccc3O)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C38H46Cl2N4O7S/c1-38(2,3)51-37(47)42-26-20-30-34-36(50-34)43(18-17-27(44(30)22-26)15-13-24-9-5-4-6-10-24)31(23-52(48,49)33-12-8-7-11-32(33)45)35(46)41-21-25-14-16-28(39)29(40)19-25/h4-12,14,16,19,26-27,30-31,34,36,45H,13,15,17-18,20-23H2,1-3H3,(H,41,46)(H,42,47)/t26-,27?,30+,31-,34-,36?/m1/s1
InChIKeyUQGYKUBFXBUVRB-FMSFETGESA-N
XLogP5.56
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.78
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(8R,9aS)-2-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfanyl-1-oxopropan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate
CID 155768089
tert-butyl N-[(7R,8aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 155185778
tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate
CID 155768161
tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate
CID 155768086
(2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid
CID 155768094
(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxypropanamide
CID 155164405
methyl (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-amino-4-oxobutanoate
CID 155768101
(2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 164996703
methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate
CID 166625452
(2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
CID 166629841
tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
CID 178006436
tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3750209

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate (CID 163240819) is tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2[C@H]3OC3N([C@H](CS(=O)(=O)c3ccccc3O)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.
What is the InChIKey of tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate?
The InChIKey is UQGYKUBFXBUVRB-FMSFETGESA-N. The full InChI is InChI=1S/C38H46Cl2N4O7S/c1-38(2,3)51-37(47)42-26-20-30-34-36(50-34)43(18-17-27(44(30)22-26)15-13-24-9-5-4-6-10-24)31(23-52(48,49)33-12-8-7-11-32(33)45)35(46)41-21-25-14-16-28(39)29(40)19-25/h4-12,14,16,19,26-27,30-31,34,36,45H,13,15,17-18,20-23H2,1-3H3,(H,41,46)(H,42,47)/t26-,27?,30+,31-,34-,36?/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate?
tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate has a molecular weight of 773.78 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate is sourced from PubChem (CID 163240819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).