(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

C26H32Cl2N4O3 — CID 155164405

IUPAC(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
SMILESN[C@@H]1C[C@H]2C(=O)N(C(CO)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C26H32Cl2N4O3/c27-21-9-7-18(12-22(21)28)14-30-25(34)24(16-33)31-11-10-20(8-6-17-4-2-1-3-5-17)32-15-19(29)13-23(32)26(31)35/h1-5,7,9,12,19-20,23-24,33H,6,8,10-11,13-16,29H2,(H,30,34)/t19-,20?,23+,24?/m1/s1
InChIKeyQWBHXUOBZHRANV-BPOHWNNBSA-N
MW519.47 g/mol
LogP2.61
Rot. Bonds8

About (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

(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 (PubChem CID 155164405) has the molecular formula C26H32Cl2N4O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155164405
Molecular FormulaC26H32Cl2N4O3
Molecular Weight519.47 g/mol
Exact Mass518.19
IUPAC Name(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
SMILESN[C@@H]1C[C@H]2C(=O)N(C(CO)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C26H32Cl2N4O3/c27-21-9-7-18(12-22(21)28)14-30-25(34)24(16-33)31-11-10-20(8-6-17-4-2-1-3-5-17)32-15-19(29)13-23(32)26(31)35/h1-5,7,9,12,19-20,23-24,33H,6,8,10-11,13-16,29H2,(H,30,34)/t19-,20?,23+,24?/m1/s1
InChIKeyQWBHXUOBZHRANV-BPOHWNNBSA-N
XLogP2.61
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2R)-2-[(8R,9aS)-8-amino-5-methyl-1-oxo-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 167157424
(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
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
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
(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-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide;hydrochloride
CID 166629058
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-[(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
(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
(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
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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1C[C@H]2C(=O)N(C(CO)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.
What is the InChIKey of (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?
The InChIKey is QWBHXUOBZHRANV-BPOHWNNBSA-N. The full InChI is InChI=1S/C26H32Cl2N4O3/c27-21-9-7-18(12-22(21)28)14-30-25(34)24(16-33)31-11-10-20(8-6-17-4-2-1-3-5-17)32-15-19(29)13-23(32)26(31)35/h1-5,7,9,12,19-20,23-24,33H,6,8,10-11,13-16,29H2,(H,30,34)/t19-,20?,23+,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.47 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155164405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).