(8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

C29H37Cl2N3O2 — CID 159405650

IUPAC(8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESC[C@@H]1C[C@H]2C(=O)N(C(CCN)C(=O)CCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C29H37Cl2N3O2/c1-20-17-27-29(36)33(16-14-23(34(27)19-20)10-7-21-5-3-2-4-6-21)26(13-15-32)28(35)12-9-22-8-11-24(30)25(31)18-22/h2-6,8,11,18,20,23,26-27H,7,9-10,12-17,19,32H2,1H3/t20-,23?,26?,27+/m1/s1
InChIKeyQPGYJLIKQBACOC-RSGLTDDDSA-N
MW530.54 g/mol
LogP5.16
Rot. Bonds10

About (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

(8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 159405650) has the molecular formula C29H37Cl2N3O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID159405650
Molecular FormulaC29H37Cl2N3O2
Molecular Weight530.54 g/mol
Exact Mass529.23
IUPAC Name(8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESC[C@@H]1C[C@H]2C(=O)N(C(CCN)C(=O)CCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C29H37Cl2N3O2/c1-20-17-27-29(36)33(16-14-23(34(27)19-20)10-7-21-5-3-2-4-6-21)26(13-15-32)28(35)12-9-22-8-11-24(30)25(31)18-22/h2-6,8,11,18,20,23,26-27H,7,9-10,12-17,19,32H2,1H3/t20-,23?,26?,27+/m1/s1
InChIKeyQPGYJLIKQBACOC-RSGLTDDDSA-N
XLogP5.16
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one with MolForge

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Related Compounds

(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
CID 159300670
tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate
CID 159002078
methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate
CID 158095496
(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
ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate
CID 159154531
(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one
CID 164962256
2-[(8R,9aS)-8-acetamido-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]-4-methylpentanamide;hydrochloride
CID 155164395
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
ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate
CID 163240881
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
(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-[(2,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
CID 166625252
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 159405650) is (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is C[C@@H]1C[C@H]2C(=O)N(C(CCN)C(=O)CCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.
What is the InChIKey of (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is QPGYJLIKQBACOC-RSGLTDDDSA-N. The full InChI is InChI=1S/C29H37Cl2N3O2/c1-20-17-27-29(36)33(16-14-23(34(27)19-20)10-7-21-5-3-2-4-6-21)26(13-15-32)28(35)12-9-22-8-11-24(30)25(31)18-22/h2-6,8,11,18,20,23,26-27H,7,9-10,12-17,19,32H2,1H3/t20-,23?,26?,27+/m1/s1.
What are the key properties of (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
(8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 530.54 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 159405650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).