methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate

C28H37N3O10S2 — CID 137395418

About methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate

methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate (PubChem CID 137395418) has the molecular formula C28H37N3O10S2 and a molecular weight of 639.75 g/mol. Its IUPAC name is methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate
• PubChem CID: 137395418
• Molecular Formula: C28H37N3O10S2
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.19
• IUPAC Name: methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate
• SMILES: CCOC(=O)N[C@@H](CS[C@]12C[C@H](c3ccccc3)[C@@]1(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NC2=O)C(=O)OC
• InChI: InChI=1S/C28H37N3O10S2/c1-7-40-24(36)29-18(20(32)38-5)14-42-27-13-17(16-11-9-8-10-12-16)28(27,23(35)31-22(27)34)43-15-19(21(33)39-6)30-25(37)41-26(2,3)4/h8-12,17-19H,7,13-15H2,1-6H3,(H,29,36)(H,30,37)(H,31,34,35)/t17-,18+,19+,27+,28-/m1/s1
• InChIKey: ZNSOWQXLXCPBTE-CLYMHTRKSA-N
• XLogP: 2.13
• TPSA: 175.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate?

The IUPAC name of methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate (CID 137395418) is methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate.

What is the SMILES notation for methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate?

The canonical SMILES for methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate is CCOC(=O)N[C@@H](CS[C@]12C[C@H](c3ccccc3)[C@@]1(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NC2=O)C(=O)OC.

What is the InChIKey of methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate?

The InChIKey is ZNSOWQXLXCPBTE-CLYMHTRKSA-N. The full InChI is InChI=1S/C28H37N3O10S2/c1-7-40-24(36)29-18(20(32)38-5)14-42-27-13-17(16-11-9-8-10-12-16)28(27,23(35)31-22(27)34)43-15-19(21(33)39-6)30-25(37)41-26(2,3)4/h8-12,17-19H,7,13-15H2,1-6H3,(H,29,36)(H,30,37)(H,31,34,35)/t17-,18+,19+,27+,28-/m1/s1.

What are the key properties of methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate?

methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate has a molecular weight of 639.75 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate is sourced from PubChem (CID 137395418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).