(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C36H42N6O10S2 — CID 11764231

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11764231) has the molecular formula C36H42N6O10S2 and a molecular weight of 782.90 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 11764231
• Molecular Formula: C36H42N6O10S2
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.24
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(OC(=O)N1CC[C@H](NC(=O)c2csc(N3CC(SC4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)C3)n2)C1)C(=O)c1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C36H42N6O10S2/c1-18-27-26(19(2)43)33(47)42(27)28(34(48)49)30(18)54-24-15-41(16-24)35-38-25(17-53-35)31(45)37-23-8-9-40(14-23)36(50)52-20(3)29(44)21-4-6-22(7-5-21)32(46)39-10-12-51-13-11-39/h4-7,17-20,23-24,26-27,43H,8-16H2,1-3H3,(H,37,45)(H,48,49)/t18-,19-,20?,23+,26-,27-/m1/s1
• InChIKey: ABOMMLYIJQXLMD-PUIIDXFTSA-N
• XLogP: 1.90
• TPSA: 199.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11764231) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(OC(=O)N1CC[C@H](NC(=O)c2csc(N3CC(SC4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)C3)n2)C1)C(=O)c1ccc(C(=O)N2CCOCC2)cc1.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ABOMMLYIJQXLMD-PUIIDXFTSA-N. The full InChI is InChI=1S/C36H42N6O10S2/c1-18-27-26(19(2)43)33(47)42(27)28(34(48)49)30(18)54-24-15-41(16-24)35-38-25(17-53-35)31(45)37-23-8-9-40(14-23)36(50)52-20(3)29(44)21-4-6-22(7-5-21)32(46)39-10-12-51-13-11-39/h4-7,17-20,23-24,26-27,43H,8-16H2,1-3H3,(H,37,45)(H,48,49)/t18-,19-,20?,23+,26-,27-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 782.90 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11764231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).