(5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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

C32H40FN5O4 — CID 25173741

IUPAC(5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)CCc2ccc(F)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O
InChIInChI=1S/C32H40FN5O4/c1-20(34-2)30(40)36-27-19-37(29(39)16-9-21-7-11-23(33)12-8-21)18-17-24-13-15-28(38(24)32(27)42)31(41)35-26-14-10-22-5-3-4-6-25(22)26/h3-8,11-12,20,24,26-28,34H,9-10,13-19H2,1-2H3,(H,35,41)(H,36,40)/t20-,24+,26+,27-,28-/m0/s1
InChIKeyGEIUZPRFWBQEIN-ZFEJATOBSA-N
MW577.70 g/mol
LogP2.25
Rot. Bonds8

About (5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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 25173741) has the molecular formula C32H40FN5O4 and a molecular weight of 577.70 g/mol. Its IUPAC name is (5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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 CID25173741
Molecular FormulaC32H40FN5O4
Molecular Weight577.70 g/mol
Exact Mass577.31
IUPAC Name(5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)CCc2ccc(F)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O
InChIInChI=1S/C32H40FN5O4/c1-20(34-2)30(40)36-27-19-37(29(39)16-9-21-7-11-23(33)12-8-21)18-17-24-13-15-28(38(24)32(27)42)31(41)35-26-14-10-22-5-3-4-6-25(22)26/h3-8,11-12,20,24,26-28,34H,9-10,13-19H2,1-2H3,(H,35,41)(H,36,40)/t20-,24+,26+,27-,28-/m0/s1
InChIKeyGEIUZPRFWBQEIN-ZFEJATOBSA-N
XLogP2.25
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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 25173741) is (5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)CCc2ccc(F)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O.
What is the InChIKey of (5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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 GEIUZPRFWBQEIN-ZFEJATOBSA-N. The full InChI is InChI=1S/C32H40FN5O4/c1-20(34-2)30(40)36-27-19-37(29(39)16-9-21-7-11-23(33)12-8-21)18-17-24-13-15-28(38(24)32(27)42)31(41)35-26-14-10-22-5-3-4-6-25(22)26/h3-8,11-12,20,24,26-28,34H,9-10,13-19H2,1-2H3,(H,35,41)(H,36,40)/t20-,24+,26+,27-,28-/m0/s1.
What are the key properties of (5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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 577.70 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-fluorophenyl)propanoyl]-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 25173741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).