(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C27H38F3N5O4 — CID 25173500

IUPAC(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(C(F)(F)F)cc3)N2C1=O
InChIInChI=1S/C27H38F3N5O4/c1-16(2)13-23(36)34-12-11-20-9-10-22(35(20)26(39)21(15-34)33-24(37)17(3)31-4)25(38)32-14-18-5-7-19(8-6-18)27(28,29)30/h5-8,16-17,20-22,31H,9-15H2,1-4H3,(H,32,38)(H,33,37)/t17-,20+,21-,22-/m0/s1
InChIKeyZDQNHHWGEBWVAS-XGARDCMYSA-N
MW553.63 g/mol
LogP2.05
Rot. Bonds8

About (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 25173500) has the molecular formula C27H38F3N5O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID25173500
Molecular FormulaC27H38F3N5O4
Molecular Weight553.63 g/mol
Exact Mass553.29
IUPAC Name(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(C(F)(F)F)cc3)N2C1=O
InChIInChI=1S/C27H38F3N5O4/c1-16(2)13-23(36)34-12-11-20-9-10-22(35(20)26(39)21(15-34)33-24(37)17(3)31-4)25(38)32-14-18-5-7-19(8-6-18)27(28,29)30/h5-8,16-17,20-22,31H,9-15H2,1-4H3,(H,32,38)(H,33,37)/t17-,20+,21-,22-/m0/s1
InChIKeyZDQNHHWGEBWVAS-XGARDCMYSA-N
XLogP2.05
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 25173500) is (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-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)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(C(F)(F)F)cc3)N2C1=O.
What is the InChIKey of (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is ZDQNHHWGEBWVAS-XGARDCMYSA-N. The full InChI is InChI=1S/C27H38F3N5O4/c1-16(2)13-23(36)34-12-11-20-9-10-22(35(20)26(39)21(15-34)33-24(37)17(3)31-4)25(38)32-14-18-5-7-19(8-6-18)27(28,29)30/h5-8,16-17,20-22,31H,9-15H2,1-4H3,(H,32,38)(H,33,37)/t17-,20+,21-,22-/m0/s1.
What are the key properties of (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 25173500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).