(1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C30H42N6O8S — CID 91020311

About (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91020311) has the molecular formula C30H42N6O8S and a molecular weight of 646.77 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91020311
• Molecular Formula: C30H42N6O8S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.28
• IUPAC Name: (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4nc(N)sc4C3)CN2C1=O
• InChI: InChI=1S/C30H42N6O8S/c1-29(2,3)44-27(41)33-20-10-8-6-4-5-7-9-17-14-30(17,25(39)40)34-23(37)21-13-18(15-36(21)24(20)38)43-28(42)35-12-11-19-22(16-35)45-26(31)32-19/h7,9,17-18,20-21H,4-6,8,10-16H2,1-3H3,(H2,31,32)(H,33,41)(H,34,37)(H,39,40)/t17-,18-,20+,21+,30-/m1/s1
• InChIKey: JUWKVSNRUSAWTD-GYOFSMQCSA-N
• XLogP: 2.56
• TPSA: 193.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91020311) is (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4nc(N)sc4C3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is JUWKVSNRUSAWTD-GYOFSMQCSA-N. The full InChI is InChI=1S/C30H42N6O8S/c1-29(2,3)44-27(41)33-20-10-8-6-4-5-7-9-17-14-30(17,25(39)40)34-23(37)21-13-18(15-36(21)24(20)38)43-28(42)35-12-11-19-22(16-35)45-26(31)32-19/h7,9,17-18,20-21H,4-6,8,10-16H2,1-3H3,(H2,31,32)(H,33,41)(H,34,37)(H,39,40)/t17-,18-,20+,21+,30-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 646.77 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91020311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).