(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

C32H43N5O4 — CID 169446424

IUPAC(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
SMILES[2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1/i4D3
InChIKeyLSXUTRRVVSPWDZ-CLJPNMCRSA-N
MW564.75 g/mol
LogP2.62
Rot. Bonds10

About (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

(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 (PubChem CID 169446424) has the molecular formula C32H43N5O4 and a molecular weight of 564.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169446424
Molecular FormulaC32H43N5O4
Molecular Weight564.75 g/mol
Exact Mass564.35
IUPAC Name(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
SMILES[2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1/i4D3
InChIKeyLSXUTRRVVSPWDZ-CLJPNMCRSA-N
XLogP2.62
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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-(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)-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
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
(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
(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
(5S,8S,10aR)-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-[[(2S)-2-(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 171790096
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfinyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058599
(5S,8S,10aR)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of (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?
The InChIKey is LSXUTRRVVSPWDZ-CLJPNMCRSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1/i4D3.
What are the key properties of (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?
(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 has a molecular weight of 564.75 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169446424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).