(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide

C68H92N10O19S2 — CID 159045820

About (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide

(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide (PubChem CID 159045820) has the molecular formula C68H92N10O19S2 and a molecular weight of 1417.67 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide
• PubChem CID: 159045820
• Molecular Formula: C68H92N10O19S2
• Molecular Weight: 1417.67 g/mol
• Exact Mass: 1416.60
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4o3)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4o3)CN2C1=O.CC1(S(N)(=O)=O)CC1
• InChI: InChI=1S/C34H45N5O9S.C30H38N4O8.C4H9NO2S/c1-32(2,3)48-30(43)35-24-14-9-7-5-6-8-12-21-19-34(21,29(42)38-49(44,45)33(4)16-17-33)37-27(40)25-18-22(20-39(25)28(24)41)46-31-36-23-13-10-11-15-26(23)47-31;1-29(2,3)42-27(39)31-21-13-8-6-4-5-7-11-18-16-30(18,26(37)38)33-24(35)22-15-19(17-34(22)25(21)36)40-28-32-20-12-9-10-14-23(20)41-28;1-4(2-3-4)8(5,6)7/h8,10-13,15,21-22,24-25H,5-7,9,14,16-20H2,1-4H3,(H,35,43)(H,37,40)(H,38,42);7,9-12,14,18-19,21-22H,4-6,8,13,15-17H2,1-3H3,(H,31,39)(H,33,35)(H,37,38);2-3H2,1H3,(H2,5,6,7)/b12-8-;11-7-;/t21-,22-,24+,25+,34-;18-,19-,21+,22+,30-;/m11./s1
• InChIKey: JWQFNHGNUAVVQL-PDKMDABWSA-N
• XLogP: 6.84
• TPSA: 406.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.67
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide (CID 159045820) is (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4o3)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4o3)CN2C1=O.CC1(S(N)(=O)=O)CC1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide?

The InChIKey is JWQFNHGNUAVVQL-PDKMDABWSA-N. The full InChI is InChI=1S/C34H45N5O9S.C30H38N4O8.C4H9NO2S/c1-32(2,3)48-30(43)35-24-14-9-7-5-6-8-12-21-19-34(21,29(42)38-49(44,45)33(4)16-17-33)37-27(40)25-18-22(20-39(25)28(24)41)46-31-36-23-13-10-11-15-26(23)47-31;1-29(2,3)42-27(39)31-21-13-8-6-4-5-7-11-18-16-30(18,26(37)38)33-24(35)22-15-19(17-34(22)25(21)36)40-28-32-20-12-9-10-14-23(20)41-28;1-4(2-3-4)8(5,6)7/h8,10-13,15,21-22,24-25H,5-7,9,14,16-20H2,1-4H3,(H,35,43)(H,37,40)(H,38,42);7,9-12,14,18-19,21-22H,4-6,8,13,15-17H2,1-3H3,(H,31,39)(H,33,35)(H,37,38);2-3H2,1H3,(H2,5,6,7)/b12-8-;11-7-;/t21-,22-,24+,25+,34-;18-,19-,21+,22+,30-;/m11./s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide?

(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide has a molecular weight of 1417.67 g/mol, XLogP of 6.84, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide is sourced from PubChem (CID 159045820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).