(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C38H38N8O7S2 — CID 173318954

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173318954) has the molecular formula C38H38N8O7S2 and a molecular weight of 782.90 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173318954
• Molecular Formula: C38H38N8O7S2
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.23
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(=C4CCNC4=O)C(CC(=O)N4CCc5ccccc54)c4ccncc4)CS[C@H]23)cs1
• InChI: InChI=1S/C38H38N8O7S2/c39-38-42-26(19-55-38)30(44-53-22-6-2-3-7-22)34(49)43-31-35(50)46-32(37(51)52)25(18-54-36(31)46)29(23-11-15-41-33(23)48)24(20-9-13-40-14-10-20)17-28(47)45-16-12-21-5-1-4-8-27(21)45/h1,4-5,8-10,13-14,19,22,24,31,36H,2-3,6-7,11-12,15-18H2,(H2,39,42)(H,41,48)(H,43,49)(H,51,52)/t24?,31-,36-/m1/s1
• InChIKey: QTBCQOYCWJQBTG-ZVTDRPDUSA-N
• XLogP: 3.10
• TPSA: 209.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173318954) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(=C4CCNC4=O)C(CC(=O)N4CCc5ccccc54)c4ccncc4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QTBCQOYCWJQBTG-ZVTDRPDUSA-N. The full InChI is InChI=1S/C38H38N8O7S2/c39-38-42-26(19-55-38)30(44-53-22-6-2-3-7-22)34(49)43-31-35(50)46-32(37(51)52)25(18-54-36(31)46)29(23-11-15-41-33(23)48)24(20-9-13-40-14-10-20)17-28(47)45-16-12-21-5-1-4-8-27(21)45/h1,4-5,8-10,13-14,19,22,24,31,36H,2-3,6-7,11-12,15-18H2,(H2,39,42)(H,41,48)(H,43,49)(H,51,52)/t24?,31-,36-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 782.90 g/mol, XLogP of 3.10, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(2,3-dihydroindol-1-yl)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173318954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).