[2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid

C28H34N3O7PS — CID 176805572

IUPAC[2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
SMILESO=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(C4=CCOCC4)C3)N2C1=O)c1cc2cc(CP(=O)(O)O)ccc2s1
InChIInChI=1S/C28H34N3O7PS/c32-26(25-13-19-12-17(16-39(35,36)37)4-7-24(19)40-25)29-22-3-1-2-21-5-6-23(31(21)27(22)33)28(34)30-14-20(15-30)18-8-10-38-11-9-18/h4,7-8,12-13,20-23H,1-3,5-6,9-11,14-16H2,(H,29,32)(H2,35,36,37)/t21-,22-,23-/m0/s1
InChIKeyFKPMLGFCHDHFON-VABKMULXSA-N
MW587.64 g/mol
LogP3.03
Rot. Bonds6

About [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid

[2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (PubChem CID 176805572) has the molecular formula C28H34N3O7PS and a molecular weight of 587.64 g/mol. Its IUPAC name is [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.

Molecular Properties

Compound Name[2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
PubChem CID176805572
Molecular FormulaC28H34N3O7PS
Molecular Weight587.64 g/mol
Exact Mass587.19
IUPAC Name[2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
SMILESO=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(C4=CCOCC4)C3)N2C1=O)c1cc2cc(CP(=O)(O)O)ccc2s1
InChIInChI=1S/C28H34N3O7PS/c32-26(25-13-19-12-17(16-39(35,36)37)4-7-24(19)40-25)29-22-3-1-2-21-5-6-23(31(21)27(22)33)28(34)30-14-20(15-30)18-8-10-38-11-9-18/h4,7-8,12-13,20-23H,1-3,5-6,9-11,14-16H2,(H,29,32)(H2,35,36,37)/t21-,22-,23-/m0/s1
InChIKeyFKPMLGFCHDHFON-VABKMULXSA-N
XLogP3.03
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3S,6S,9aS)-3-[3-(4-methyl-3-pyridinyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 176806086
[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 176805569
[2-[[(3S,6S,9aS)-3-[3-[4-(dimethylamino)-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 168981509
[2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 168981278
[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176806404
[2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 168980540
[2-[[(1R,3R,5S,7S,10S)-10-[3-(4-fluoro-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 176807855
[2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 176806233
[2-[[(3S,6S,9aS)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium
CID 176805788
1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid
CID 176805423
[2-[[(3S,6S,9aS)-3-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-hydroxy-oxophosphanium
CID 176806348
[[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981950

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?
The IUPAC name of [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (CID 176805572) is [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.
What is the SMILES notation for [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?
The canonical SMILES for [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(C4=CCOCC4)C3)N2C1=O)c1cc2cc(CP(=O)(O)O)ccc2s1.
What is the InChIKey of [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?
The InChIKey is FKPMLGFCHDHFON-VABKMULXSA-N. The full InChI is InChI=1S/C28H34N3O7PS/c32-26(25-13-19-12-17(16-39(35,36)37)4-7-24(19)40-25)29-22-3-1-2-21-5-6-23(31(21)27(22)33)28(34)30-14-20(15-30)18-8-10-38-11-9-18/h4,7-8,12-13,20-23H,1-3,5-6,9-11,14-16H2,(H,29,32)(H2,35,36,37)/t21-,22-,23-/m0/s1.
What are the key properties of [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?
[2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid has a molecular weight of 587.64 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is sourced from PubChem (CID 176805572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).