(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C46H45N7O8S2 — CID 173232119

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-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-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173232119) has the molecular formula C46H45N7O8S2 and a molecular weight of 888.04 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-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-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173232119
• Molecular Formula: C46H45N7O8S2
• Molecular Weight: 888.04 g/mol
• Exact Mass: 887.28
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)C(C(=C1CCNC1=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@H]2SC1)C1CCNCC1
• InChI: InChI=1S/C46H45N7O8S2/c1-2-24-60-44(59)34(27-18-21-48-22-19-27)35(31-20-23-49-39(31)54)32-25-62-42-37(41(56)53(42)38(32)43(57)58)51-40(55)36(33-26-63-45(47)50-33)52-61-46(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h2-17,26-27,34,37,42,48H,1,18-25H2,(H2,47,50)(H,49,54)(H,51,55)(H,57,58)/t34?,37-,42-/m1/s1
• InChIKey: GZQZHVTXFVWCIK-CAAHXMTBSA-N
• XLogP: 4.34
• TPSA: 214.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.04
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-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-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173232119) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-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-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-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-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCOC(=O)C(C(=C1CCNC1=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@H]2SC1)C1CCNCC1.

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

The InChIKey is GZQZHVTXFVWCIK-CAAHXMTBSA-N. The full InChI is InChI=1S/C46H45N7O8S2/c1-2-24-60-44(59)34(27-18-21-48-22-19-27)35(31-20-23-49-39(31)54)32-25-62-42-37(41(56)53(42)38(32)43(57)58)51-40(55)36(33-26-63-45(47)50-33)52-61-46(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h2-17,26-27,34,37,42,48H,1,18-25H2,(H2,47,50)(H,49,54)(H,51,55)(H,57,58)/t34?,37-,42-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-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-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 888.04 g/mol, XLogP of 4.34, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[3-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-yl-3-prop-2-enoxypropyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173232119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).