[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

C30H36N5O6PS — CID 168981509

IUPAC[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
SMILESCN(C)c1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C30H36N5O6PS/c1-33(2)24-10-11-31-14-22(24)20-15-34(16-20)30(38)25-8-7-21-4-3-5-23(29(37)35(21)25)32-28(36)27-13-19-12-18(17-42(39,40)41)6-9-26(19)43-27/h6,9-14,20-21,23,25H,3-5,7-8,15-17H2,1-2H3,(H,32,36)(H2,39,40,41)/t21-,23-,25-/m0/s1
InChIKeyZLEMDLDIICIVKP-RSEQLOHWSA-N
MW625.69 g/mol
LogP3.31
Rot. Bonds7

About [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

[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 (PubChem CID 168981509) has the molecular formula C30H36N5O6PS and a molecular weight of 625.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID168981509
Molecular FormulaC30H36N5O6PS
Molecular Weight625.69 g/mol
Exact Mass625.21
IUPAC Name[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
SMILESCN(C)c1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C30H36N5O6PS/c1-33(2)24-10-11-31-14-22(24)20-15-34(16-20)30(38)25-8-7-21-4-3-5-23(29(37)35(21)25)32-28(36)27-13-19-12-18(17-42(39,40)41)6-9-26(19)43-27/h6,9-14,20-21,23,25H,3-5,7-8,15-17H2,1-2H3,(H,32,36)(H2,39,40,41)/t21-,23-,25-/m0/s1
InChIKeyZLEMDLDIICIVKP-RSEQLOHWSA-N
XLogP3.31
TPSA143.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.69
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)c1ccncc1C1CN(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-(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?
The InChIKey is ZLEMDLDIICIVKP-RSEQLOHWSA-N. The full InChI is InChI=1S/C30H36N5O6PS/c1-33(2)24-10-11-31-14-22(24)20-15-34(16-20)30(38)25-8-7-21-4-3-5-23(29(37)35(21)25)32-28(36)27-13-19-12-18(17-42(39,40)41)6-9-26(19)43-27/h6,9-14,20-21,23,25H,3-5,7-8,15-17H2,1-2H3,(H,32,36)(H2,39,40,41)/t21-,23-,25-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 625.69 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 168981509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).