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

C33H44Cl2N4O4 — CID 155185778

IUPACtert-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
SMILESCC(C)CC(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O
InChIInChI=1S/C33H44Cl2N4O4/c1-21(2)15-28(30(40)36-18-23-12-14-26(34)27(35)16-23)39-20-25(13-11-22-9-7-6-8-10-22)38-19-24(17-29(38)31(39)41)37-32(42)43-33(3,4)5/h6-10,12,14,16,21,24-25,28-29H,11,13,15,17-20H2,1-5H3,(H,36,40)(H,37,42)/t24-,25?,28?,29+/m1/s1
InChIKeyYDJONWZWGIWOJO-VRDDUIJVSA-N
MW631.65 g/mol
LogP5.84
Rot. Bonds10

About 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

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 (PubChem CID 155185778) has the molecular formula C33H44Cl2N4O4 and a molecular weight of 631.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155185778
Molecular FormulaC33H44Cl2N4O4
Molecular Weight631.65 g/mol
Exact Mass630.27
IUPAC Nametert-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
SMILESCC(C)CC(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O
InChIInChI=1S/C33H44Cl2N4O4/c1-21(2)15-28(30(40)36-18-23-12-14-26(34)27(35)16-23)39-20-25(13-11-22-9-7-6-8-10-22)38-19-24(17-29(38)31(39)41)37-32(42)43-33(3,4)5/h6-10,12,14,16,21,24-25,28-29H,11,13,15,17-20H2,1-5H3,(H,36,40)(H,37,42)/t24-,25?,28?,29+/m1/s1
InChIKeyYDJONWZWGIWOJO-VRDDUIJVSA-N
XLogP5.84
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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-[(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
(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-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,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
(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is YDJONWZWGIWOJO-VRDDUIJVSA-N. The full InChI is InChI=1S/C33H44Cl2N4O4/c1-21(2)15-28(30(40)36-18-23-12-14-26(34)27(35)16-23)39-20-25(13-11-22-9-7-6-8-10-22)38-19-24(17-29(38)31(39)41)37-32(42)43-33(3,4)5/h6-10,12,14,16,21,24-25,28-29H,11,13,15,17-20H2,1-5H3,(H,36,40)(H,37,42)/t24-,25?,28?,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 631.65 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155185778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).