benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate

C42H51N3O6 — CID 58572887

IUPACbenzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCC[C@H](CC(=O)[C@@H]1CC[C@@H]2CCCCC(NC(=O)[C@@H](CC(=O)OCc3ccccc3)Cc3ccc(C)cc3)C(=O)N21)C(=O)NCc1ccccc1
InChIInChI=1S/C42H51N3O6/c1-3-33(40(48)43-27-31-12-6-4-7-13-31)25-38(46)37-23-22-35-16-10-11-17-36(42(50)45(35)37)44-41(49)34(24-30-20-18-29(2)19-21-30)26-39(47)51-28-32-14-8-5-9-15-32/h4-9,12-15,18-21,33-37H,3,10-11,16-17,22-28H2,1-2H3,(H,43,48)(H,44,49)/t33-,34-,35+,36?,37+/m1/s1
InChIKeyNWQRKNKZOXZSMV-GKIXILAFSA-N
MW693.89 g/mol
LogP6.01
Rot. Bonds15

About benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate

benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate (PubChem CID 58572887) has the molecular formula C42H51N3O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate
PubChem CID58572887
Molecular FormulaC42H51N3O6
Molecular Weight693.89 g/mol
Exact Mass693.38
IUPAC Namebenzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCC[C@H](CC(=O)[C@@H]1CC[C@@H]2CCCCC(NC(=O)[C@@H](CC(=O)OCc3ccccc3)Cc3ccc(C)cc3)C(=O)N21)C(=O)NCc1ccccc1
InChIInChI=1S/C42H51N3O6/c1-3-33(40(48)43-27-31-12-6-4-7-13-31)25-38(46)37-23-22-35-16-10-11-17-36(42(50)45(35)37)44-41(49)34(24-30-20-18-29(2)19-21-30)26-39(47)51-28-32-14-8-5-9-15-32/h4-9,12-15,18-21,33-37H,3,10-11,16-17,22-28H2,1-2H3,(H,43,48)(H,44,49)/t33-,34-,35+,36?,37+/m1/s1
InChIKeyNWQRKNKZOXZSMV-GKIXILAFSA-N
XLogP6.01
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate with MolForge

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Related Compounds

diethyl 2-[4-[(2R)-2-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-4-oxopentyl]phenoxy]propanedioate
CID 58572917
benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 90736529
(3S,6S,9aS)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900701
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
CID 46841997
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
[4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
CID 58572975
(3S,6S,9aS)-N-benzyl-6-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900699
[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
CID 172966538
(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
[(2S)-1-[[(3S,6S,8aS)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]azanium chloride
CID 11326884
benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
CID 70644920

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The IUPAC name of benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate (CID 58572887) is benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate is CC[C@H](CC(=O)[C@@H]1CC[C@@H]2CCCCC(NC(=O)[C@@H](CC(=O)OCc3ccccc3)Cc3ccc(C)cc3)C(=O)N21)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The InChIKey is NWQRKNKZOXZSMV-GKIXILAFSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-3-33(40(48)43-27-31-12-6-4-7-13-31)25-38(46)37-23-22-35-16-10-11-17-36(42(50)45(35)37)44-41(49)34(24-30-20-18-29(2)19-21-30)26-39(47)51-28-32-14-8-5-9-15-32/h4-9,12-15,18-21,33-37H,3,10-11,16-17,22-28H2,1-2H3,(H,43,48)(H,44,49)/t33-,34-,35+,36?,37+/m1/s1.
What are the key properties of benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate has a molecular weight of 693.89 g/mol, XLogP of 6.01, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 58572887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).