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

C37H44Cl2N4O5S — CID 155768089

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CSc3ccccc3O)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C37H44Cl2N4O5S/c1-37(2,3)48-36(47)41-26-20-30-35(46)42(18-17-27(43(30)22-26)15-13-24-9-5-4-6-10-24)31(23-49-33-12-8-7-11-32(33)44)34(45)40-21-25-14-16-28(38)29(39)19-25/h4-12,14,16,19,26-27,30-31,44H,13,15,17-18,20-23H2,1-3H3,(H,40,45)(H,41,47)/t26-,27?,30+,31-/m1/s1
InChIKeyHJBMCFPLTUAWLA-CEMGFARESA-N
MW727.76 g/mol
LogP6.68
Rot. Bonds11

About 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

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 (PubChem CID 155768089) has the molecular formula C37H44Cl2N4O5S and a molecular weight of 727.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155768089
Molecular FormulaC37H44Cl2N4O5S
Molecular Weight727.76 g/mol
Exact Mass726.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CSc3ccccc3O)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C37H44Cl2N4O5S/c1-37(2,3)48-36(47)41-26-20-30-35(46)42(18-17-27(43(30)22-26)15-13-24-9-5-4-6-10-24)31(23-49-33-12-8-7-11-32(33)44)34(45)40-21-25-14-16-28(38)29(39)19-25/h4-12,14,16,19,26-27,30-31,44H,13,15,17-18,20-23H2,1-3H3,(H,40,45)(H,41,47)/t26-,27?,30+,31-/m1/s1
InChIKeyHJBMCFPLTUAWLA-CEMGFARESA-N
XLogP6.68
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.76
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CSc3ccccc3O)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.
What is the InChIKey of 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?
The InChIKey is HJBMCFPLTUAWLA-CEMGFARESA-N. The full InChI is InChI=1S/C37H44Cl2N4O5S/c1-37(2,3)48-36(47)41-26-20-30-35(46)42(18-17-27(43(30)22-26)15-13-24-9-5-4-6-10-24)31(23-49-33-12-8-7-11-32(33)44)34(45)40-21-25-14-16-28(38)29(39)19-25/h4-12,14,16,19,26-27,30-31,44H,13,15,17-18,20-23H2,1-3H3,(H,40,45)(H,41,47)/t26-,27?,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 727.76 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155768089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).