(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

C35H40ClF2N5O4 — CID 159149012

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(F)cc2F)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl
InChIInChI=1S/C35H39F2N5O4.ClH/c1-22(38-2)33(44)39-29-21-41(31(43)19-25-13-14-26(36)20-28(25)37)18-17-27-15-16-30(42(27)35(29)46)34(45)40-32(23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-14,20,22,27,29-30,32,38H,15-19,21H2,1-2H3,(H,39,44)(H,40,45);1H/t22-,27+,29-,30-;/m0./s1
InChIKeyZVIFDLYVGBWCCH-GTCSNQJWSA-N
MW668.19 g/mol
LogP3.52
Rot. Bonds9

About (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

(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 (PubChem CID 159149012) has the molecular formula C35H40ClF2N5O4 and a molecular weight of 668.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159149012
Molecular FormulaC35H40ClF2N5O4
Molecular Weight668.19 g/mol
Exact Mass667.27
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(F)cc2F)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl
InChIInChI=1S/C35H39F2N5O4.ClH/c1-22(38-2)33(44)39-29-21-41(31(43)19-25-13-14-26(36)20-28(25)37)18-17-27-15-16-30(42(27)35(29)46)34(45)40-32(23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-14,20,22,27,29-30,32,38H,15-19,21H2,1-2H3,(H,39,44)(H,40,45);1H/t22-,27+,29-,30-;/m0./s1
InChIKeyZVIFDLYVGBWCCH-GTCSNQJWSA-N
XLogP3.52
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.19
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(F)cc2F)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl.
What is the InChIKey of (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?
The InChIKey is ZVIFDLYVGBWCCH-GTCSNQJWSA-N. The full InChI is InChI=1S/C35H39F2N5O4.ClH/c1-22(38-2)33(44)39-29-21-41(31(43)19-25-13-14-26(36)20-28(25)37)18-17-27-15-16-30(42(27)35(29)46)34(45)40-32(23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-14,20,22,27,29-30,32,38H,15-19,21H2,1-2H3,(H,39,44)(H,40,45);1H/t22-,27+,29-,30-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 668.19 g/mol, XLogP of 3.52, 9 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-[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 is sourced from PubChem (CID 159149012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).