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

C29H33N4O7PS — CID 168980546

IUPAC[2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
SMILESC[C@@]12CCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4s3)C(=O)N1[C@H](C(=O)N1CC(c3cc(=O)cc[nH]3)C1)CC2
InChIInChI=1S/C29H33N4O7PS/c1-29-8-2-3-21(31-26(35)25-12-18-11-17(16-41(38,39)40)4-5-24(18)42-25)27(36)33(29)23(6-9-29)28(37)32-14-19(15-32)22-13-20(34)7-10-30-22/h4-5,7,10-13,19,21,23H,2-3,6,8-9,14-16H2,1H3,(H,30,34)(H,31,35)(H2,38,39,40)/t21-,23-,29-/m0/s1
InChIKeyVYOYSSJEGWFUKO-PLIGCNLOSA-N
MW612.65 g/mol
LogP2.93
Rot. Bonds6

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

[2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (PubChem CID 168980546) has the molecular formula C29H33N4O7PS and a molecular weight of 612.65 g/mol. Its IUPAC name is [2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.

Molecular Properties

Compound Name[2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
PubChem CID168980546
Molecular FormulaC29H33N4O7PS
Molecular Weight612.65 g/mol
Exact Mass612.18
IUPAC Name[2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
SMILESC[C@@]12CCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4s3)C(=O)N1[C@H](C(=O)N1CC(c3cc(=O)cc[nH]3)C1)CC2
InChIInChI=1S/C29H33N4O7PS/c1-29-8-2-3-21(31-26(35)25-12-18-11-17(16-41(38,39)40)4-5-24(18)42-25)27(36)33(29)23(6-9-29)28(37)32-14-19(15-32)22-13-20(34)7-10-30-22/h4-5,7,10-13,19,21,23H,2-3,6,8-9,14-16H2,1H3,(H,30,34)(H,31,35)(H2,38,39,40)/t21-,23-,29-/m0/s1
InChIKeyVYOYSSJEGWFUKO-PLIGCNLOSA-N
XLogP2.93
TPSA160.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?
The IUPAC name of [2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (CID 168980546) is [2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.
What is the SMILES notation for [2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?
The canonical SMILES for [2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is C[C@@]12CCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4s3)C(=O)N1[C@H](C(=O)N1CC(c3cc(=O)cc[nH]3)C1)CC2.
What is the InChIKey of [2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?
The InChIKey is VYOYSSJEGWFUKO-PLIGCNLOSA-N. The full InChI is InChI=1S/C29H33N4O7PS/c1-29-8-2-3-21(31-26(35)25-12-18-11-17(16-41(38,39)40)4-5-24(18)42-25)27(36)33(29)23(6-9-29)28(37)32-14-19(15-32)22-13-20(34)7-10-30-22/h4-5,7,10-13,19,21,23H,2-3,6,8-9,14-16H2,1H3,(H,30,34)(H,31,35)(H2,38,39,40)/t21-,23-,29-/m0/s1.
What are the key properties of [2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?
[2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid has a molecular weight of 612.65 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,6S,9aS)-9a-methyl-5-oxo-3-[3-(4-oxo-1H-pyridin-2-yl)azetidine-1-carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is sourced from PubChem (CID 168980546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).