(3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C43H46ClN5O13S3 — CID 172937177

About (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 172937177) has the molecular formula C43H46ClN5O13S3 and a molecular weight of 972.52 g/mol. Its IUPAC name is (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 172937177
• Molecular Formula: C43H46ClN5O13S3
• Molecular Weight: 972.52 g/mol
• Exact Mass: 971.19
• IUPAC Name: (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: COC[C@H](CS[C@]1(C(=O)O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2S1)NC(=O)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl
• InChI: InChI=1S/C43H46ClN5O13S3/c1-42(2,39(53)54)62-48-34(30-21-63-41(45)47-30)31(50)16-29-37(52)49-22-43(40(55)56,65-38(29)49)64-20-25(19-57-3)46-36(51)28-14-15-32(60-17-23-6-10-26(58-4)11-7-23)35(33(28)44)61-18-24-8-12-27(59-5)13-9-24/h6-15,21,25,29,38H,16-20,22H2,1-5H3,(H2,45,47)(H,46,51)(H,53,54)(H,55,56)/b48-34-/t25-,29-,38?,43-/m1/s1
• InChIKey: WFEYOBCGXNAVBF-CYXVLSFMSA-N
• XLogP: 5.59
• TPSA: 247.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 172937177) is (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

What is the SMILES notation for (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is COC[C@H](CS[C@]1(C(=O)O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2S1)NC(=O)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl.

What is the InChIKey of (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is WFEYOBCGXNAVBF-CYXVLSFMSA-N. The full InChI is InChI=1S/C43H46ClN5O13S3/c1-42(2,39(53)54)62-48-34(30-21-63-41(45)47-30)31(50)16-29-37(52)49-22-43(40(55)56,65-38(29)49)64-20-25(19-57-3)46-36(51)28-14-15-32(60-17-23-6-10-26(58-4)11-7-23)35(33(28)44)61-18-24-8-12-27(59-5)13-9-24/h6-15,21,25,29,38H,16-20,22H2,1-5H3,(H2,45,47)(H,46,51)(H,53,54)(H,55,56)/b48-34-/t25-,29-,38?,43-/m1/s1.

What are the key properties of (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

(3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 972.52 g/mol, XLogP of 5.59, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 172937177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).