[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

C29H33N4O6PS — CID 176806086

IUPAC[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
SMILESCc1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C29H33N4O6PS/c1-17-9-10-30-13-22(17)20-14-32(15-20)29(36)24-7-6-21-3-2-4-23(28(35)33(21)24)31-27(34)26-12-19-11-18(16-40(37,38)39)5-8-25(19)41-26/h5,8-13,20-21,23-24H,2-4,6-7,14-16H2,1H3,(H,31,34)(H2,37,38,39)/t21-,23-,24-/m0/s1
InChIKeyRHZPSHIZCBHWAO-XWGVYQGASA-N
MW596.65 g/mol
LogP3.55
Rot. Bonds6

About [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

[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 (PubChem CID 176806086) has the molecular formula C29H33N4O6PS and a molecular weight of 596.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176806086
Molecular FormulaC29H33N4O6PS
Molecular Weight596.65 g/mol
Exact Mass596.19
IUPAC Name[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
SMILESCc1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C29H33N4O6PS/c1-17-9-10-30-13-22(17)20-14-32(15-20)29(36)24-7-6-21-3-2-4-23(28(35)33(21)24)31-27(34)26-12-19-11-18(16-40(37,38)39)5-8-25(19)41-26/h5,8-13,20-21,23-24H,2-4,6-7,14-16H2,1H3,(H,31,34)(H2,37,38,39)/t21-,23-,24-/m0/s1
InChIKeyRHZPSHIZCBHWAO-XWGVYQGASA-N
XLogP3.55
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[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-[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-(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-(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
[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
[(S)-[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]-fluoromethyl]phosphonic acid
CID 168981717
[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
[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-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]-fluoromethyl]phosphonic acid
CID 176805984
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-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 176807612

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C1.
What is the InChIKey of [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?
The InChIKey is RHZPSHIZCBHWAO-XWGVYQGASA-N. The full InChI is InChI=1S/C29H33N4O6PS/c1-17-9-10-30-13-22(17)20-14-32(15-20)29(36)24-7-6-21-3-2-4-23(28(35)33(21)24)31-27(34)26-12-19-11-18(16-40(37,38)39)5-8-25(19)41-26/h5,8-13,20-21,23-24H,2-4,6-7,14-16H2,1H3,(H,31,34)(H2,37,38,39)/t21-,23-,24-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 596.65 g/mol, XLogP of 3.55, 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-(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 is sourced from PubChem (CID 176806086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).