(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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

C26H34F3N5O4 — CID 171789867

IUPAC(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CC(F)(F)C2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O
InChIInChI=1S/C26H34F3N5O4/c1-15(30-2)22(35)32-20-14-33(24(37)17-11-26(28,29)12-17)10-9-19-7-8-21(34(19)25(20)38)23(36)31-13-16-3-5-18(27)6-4-16/h3-6,15,17,19-21,30H,7-14H2,1-2H3,(H,31,36)(H,32,35)/t15-,19+,20-,21-/m0/s1
InChIKeyKUYNZQQQSJFTAR-ZFCZOSEKSA-N
MW537.58 g/mol
LogP1.17
Rot. Bonds7

About (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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

(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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 (PubChem CID 171789867) has the molecular formula C26H34F3N5O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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.

Molecular Properties

Compound Name(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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
PubChem CID171789867
Molecular FormulaC26H34F3N5O4
Molecular Weight537.58 g/mol
Exact Mass537.26
IUPAC Name(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CC(F)(F)C2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O
InChIInChI=1S/C26H34F3N5O4/c1-15(30-2)22(35)32-20-14-33(24(37)17-11-26(28,29)12-17)10-9-19-7-8-21(34(19)25(20)38)23(36)31-13-16-3-5-18(27)6-4-16/h3-6,15,17,19-21,30H,7-14H2,1-2H3,(H,31,36)(H,32,35)/t15-,19+,20-,21-/m0/s1
InChIKeyKUYNZQQQSJFTAR-ZFCZOSEKSA-N
XLogP1.17
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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?
The IUPAC name of (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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 171789867) is (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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.
What is the SMILES notation for (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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?
The canonical SMILES for (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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 is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CC(F)(F)C2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O.
What is the InChIKey of (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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?
The InChIKey is KUYNZQQQSJFTAR-ZFCZOSEKSA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-15(30-2)22(35)32-20-14-33(24(37)17-11-26(28,29)12-17)10-9-19-7-8-21(34(19)25(20)38)23(36)31-13-16-3-5-18(27)6-4-16/h3-6,15,17,19-21,30H,7-14H2,1-2H3,(H,31,36)(H,32,35)/t15-,19+,20-,21-/m0/s1.
What are the key properties of (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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?
(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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 has a molecular weight of 537.58 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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 is sourced from PubChem (CID 171789867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).