(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

C19H26Cl2N4O3 — CID 167157424

IUPAC(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
SMILESCC1CCN(C(CO)C(=O)NCc2ccc(Cl)c(Cl)c2)C(=O)[C@@H]2C[C@@H](N)CN12
InChIInChI=1S/C19H26Cl2N4O3/c1-11-4-5-24(19(28)16-7-13(22)9-25(11)16)17(10-26)18(27)23-8-12-2-3-14(20)15(21)6-12/h2-3,6,11,13,16-17,26H,4-5,7-10,22H2,1H3,(H,23,27)/t11?,13-,16+,17?/m1/s1
InChIKeyYAHUVZWUYYPXGI-VWWFXPOASA-N
MW429.35 g/mol
LogP0.99
Rot. Bonds5

About (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

(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 (PubChem CID 167157424) has the molecular formula C19H26Cl2N4O3 and a molecular weight of 429.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167157424
Molecular FormulaC19H26Cl2N4O3
Molecular Weight429.35 g/mol
Exact Mass428.14
IUPAC Name(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
SMILESCC1CCN(C(CO)C(=O)NCc2ccc(Cl)c(Cl)c2)C(=O)[C@@H]2C[C@@H](N)CN12
InChIInChI=1S/C19H26Cl2N4O3/c1-11-4-5-24(19(28)16-7-13(22)9-25(11)16)17(10-26)18(27)23-8-12-2-3-14(20)15(21)6-12/h2-3,6,11,13,16-17,26H,4-5,7-10,22H2,1H3,(H,23,27)/t11?,13-,16+,17?/m1/s1
InChIKeyYAHUVZWUYYPXGI-VWWFXPOASA-N
XLogP0.99
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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-[(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
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCN(C(CO)C(=O)NCc2ccc(Cl)c(Cl)c2)C(=O)[C@@H]2C[C@@H](N)CN12.
What is the InChIKey of (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?
The InChIKey is YAHUVZWUYYPXGI-VWWFXPOASA-N. The full InChI is InChI=1S/C19H26Cl2N4O3/c1-11-4-5-24(19(28)16-7-13(22)9-25(11)16)17(10-26)18(27)23-8-12-2-3-14(20)15(21)6-12/h2-3,6,11,13,16-17,26H,4-5,7-10,22H2,1H3,(H,23,27)/t11?,13-,16+,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.35 g/mol, XLogP of 0.99, 5 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-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 is sourced from PubChem (CID 167157424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).