(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride

C36H43ClN4O4 — CID 158589277

IUPAC(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
SMILESCC[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl
InChIInChI=1S/C36H42N4O4.ClH/c1-3-25(2)34(42)37-30-24-39(32(41)23-26-13-7-4-8-14-26)22-21-29-19-20-31(40(29)36(30)44)35(43)38-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,25,29-31,33H,3,19-24H2,1-2H3,(H,37,42)(H,38,43);1H/t25-,29-,30+,31+;/m1./s1
InChIKeyNHVLQMAVWHNHGR-YMBUXDPYSA-N
MW631.22 g/mol
LogP4.68
Rot. Bonds9

About (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride

(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride (PubChem CID 158589277) has the molecular formula C36H43ClN4O4 and a molecular weight of 631.22 g/mol. Its IUPAC name is (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
PubChem CID158589277
Molecular FormulaC36H43ClN4O4
Molecular Weight631.22 g/mol
Exact Mass630.30
IUPAC Name(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
SMILESCC[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl
InChIInChI=1S/C36H42N4O4.ClH/c1-3-25(2)34(42)37-30-24-39(32(41)23-26-13-7-4-8-14-26)22-21-29-19-20-31(40(29)36(30)44)35(43)38-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,25,29-31,33H,3,19-24H2,1-2H3,(H,37,42)(H,38,43);1H/t25-,29-,30+,31+;/m1./s1
InChIKeyNHVLQMAVWHNHGR-YMBUXDPYSA-N
XLogP4.68
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.22
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(3-phenylpropanoyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25172877
(5S,8S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 56945269
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-((114C)methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 165412133
(5S,8S,10aR)-N-benzhydryl-3-[2-(2,4-difluorophenyl)acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 159149012
(5S,8S,10aR)-N-benzhydryl-3-(3-methylbutanoyl)-6-oxo-5-[[(2S)-2-(trideuteriomethylamino)propanoyl]amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 169446424
(10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine
CID 145496822
(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;hydrochloride
CID 162332285
(4S,7S,9aR)-N-benzhydryl-4-[[(2S)-2-(methylamino)propanoyl]amino]-2-(3-methylbutanoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 146332127
(5S,10aR)-3-[[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]methyl]phenyl]methyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 59705690
(6S,9S,11aR)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-7-oxo-2,4,5,6,9,10,11,11a-octahydro-1H-pyrrolo[1,2-a][1,5]diazonine-9-carboxamide
CID 155139120
(5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 147341138
(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 11562245

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The IUPAC name of (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride (CID 158589277) is (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride.
What is the SMILES notation for (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The canonical SMILES for (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride is CC[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl.
What is the InChIKey of (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The InChIKey is NHVLQMAVWHNHGR-YMBUXDPYSA-N. The full InChI is InChI=1S/C36H42N4O4.ClH/c1-3-25(2)34(42)37-30-24-39(32(41)23-26-13-7-4-8-14-26)22-21-29-19-20-31(40(29)36(30)44)35(43)38-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,25,29-31,33H,3,19-24H2,1-2H3,(H,37,42)(H,38,43);1H/t25-,29-,30+,31+;/m1./s1.
What are the key properties of (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride has a molecular weight of 631.22 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride is sourced from PubChem (CID 158589277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).