[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

C31H35N4O6PS — CID 176807612

IUPAC[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
SMILESC[C@]12CC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4s3)C(=O)N3[C@H](CC[C@H]3C(=O)N3CC(c4cccnc4)C3)[C@H]1C2
InChIInChI=1S/C31H35N4O6PS/c1-31-9-8-23(33-28(36)27-12-20-11-18(17-42(39,40)41)4-7-26(20)43-27)29(37)35-24(22(31)13-31)5-6-25(35)30(38)34-15-21(16-34)19-3-2-10-32-14-19/h2-4,7,10-12,14,21-25H,5-6,8-9,13,15-17H2,1H3,(H,33,36)(H2,39,40,41)/t22-,23+,24-,25+,31-/m1/s1
InChIKeyPRVWPTUYPAWNRW-PUHQJUCYSA-N
MW622.68 g/mol
LogP3.88
Rot. Bonds6

About [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

[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 (PubChem CID 176807612) has the molecular formula C31H35N4O6PS and a molecular weight of 622.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176807612
Molecular FormulaC31H35N4O6PS
Molecular Weight622.68 g/mol
Exact Mass622.20
IUPAC Name[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
SMILESC[C@]12CC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4s3)C(=O)N3[C@H](CC[C@H]3C(=O)N3CC(c4cccnc4)C3)[C@H]1C2
InChIInChI=1S/C31H35N4O6PS/c1-31-9-8-23(33-28(36)27-12-20-11-18(17-42(39,40)41)4-7-26(20)43-27)29(37)35-24(22(31)13-31)5-6-25(35)30(38)34-15-21(16-34)19-3-2-10-32-14-19/h2-4,7,10-12,14,21-25H,5-6,8-9,13,15-17H2,1H3,(H,33,36)(H2,39,40,41)/t22-,23+,24-,25+,31-/m1/s1
InChIKeyPRVWPTUYPAWNRW-PUHQJUCYSA-N
XLogP3.88
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@]12CC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4s3)C(=O)N3[C@H](CC[C@H]3C(=O)N3CC(c4cccnc4)C3)[C@H]1C2.
What is the InChIKey of [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?
The InChIKey is PRVWPTUYPAWNRW-PUHQJUCYSA-N. The full InChI is InChI=1S/C31H35N4O6PS/c1-31-9-8-23(33-28(36)27-12-20-11-18(17-42(39,40)41)4-7-26(20)43-27)29(37)35-24(22(31)13-31)5-6-25(35)30(38)34-15-21(16-34)19-3-2-10-32-14-19/h2-4,7,10-12,14,21-25H,5-6,8-9,13,15-17H2,1H3,(H,33,36)(H2,39,40,41)/t22-,23+,24-,25+,31-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 622.68 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176807612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).