(1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine

C29H43N5O8S2 — CID 71611307

About (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine

(1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine (PubChem CID 71611307) has the molecular formula C29H43N5O8S2 and a molecular weight of 653.82 g/mol. Its IUPAC name is (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine
• PubChem CID: 71611307
• Molecular Formula: C29H43N5O8S2
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.26
• IUPAC Name: (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine
• SMILES: CC(C)NC(C)C.CC/C=C(\C(=O)N[C@@H]1C(=O)C2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C23H28N4O8S2.C6H15N/c1-5-6-11(12-9-37-21(25-12)27-22(33)35-23(2,3)4)18(29)26-15-16(28)14-13(19(30)31)10(7-34-20(24)32)8-36-17(14)15;1-5(2)7-6(3)4/h6,9,14-15,17H,5,7-8H2,1-4H3,(H2,24,32)(H,26,29)(H,30,31)(H,25,27,33);5-7H,1-4H3/b11-6-;/t14?,15-,17+;/m1./s1
• InChIKey: GIOPWSXAYJQVKO-ZOLAWEMBSA-N
• XLogP: 3.95
• TPSA: 199.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine?

The IUPAC name of (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine (CID 71611307) is (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine.

What is the SMILES notation for (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine?

The canonical SMILES for (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.CC/C=C(\C(=O)N[C@@H]1C(=O)C2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine?

The InChIKey is GIOPWSXAYJQVKO-ZOLAWEMBSA-N. The full InChI is InChI=1S/C23H28N4O8S2.C6H15N/c1-5-6-11(12-9-37-21(25-12)27-22(33)35-23(2,3)4)18(29)26-15-16(28)14-13(19(30)31)10(7-34-20(24)32)8-36-17(14)15;1-5(2)7-6(3)4/h6,9,14-15,17H,5,7-8H2,1-4H3,(H2,24,32)(H,26,29)(H,30,31)(H,25,27,33);5-7H,1-4H3/b11-6-;/t14?,15-,17+;/m1./s1.

What are the key properties of (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine?

(1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 653.82 g/mol, XLogP of 3.95, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-4-(carbamoyloxymethyl)-8-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 71611307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).