tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C54H90N8O13S2 — CID 159236439

About tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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 159236439) has the molecular formula C54H90N8O13S2 and a molecular weight of 1123.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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: tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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: 159236439
• Molecular Formula: C54H90N8O13S2
• Molecular Weight: 1123.49 g/mol
• Exact Mass: 1122.61
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N[S@@](=O)C(C)(C)C)NC(=O)[C@@H]2CCCN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O.CC(C)(C)[S@@](N)=O
• InChI: InChI=1S/C27H44N4O6S.C23H35N3O6.C4H11NOS/c1-25(2,3)37-24(35)28-19-14-11-9-7-8-10-13-18-17-27(18,23(34)30-38(36)26(4,5)6)29-21(32)20-15-12-16-31(20)22(19)33;1-22(2,3)32-21(31)24-16-11-8-6-4-5-7-10-15-14-23(15,20(29)30)25-18(27)17-12-9-13-26(17)19(16)28;1-4(2,3)7(5)6/h10,13,18-20H,7-9,11-12,14-17H2,1-6H3,(H,28,35)(H,29,32)(H,30,34);7,10,15-17H,4-6,8-9,11-14H2,1-3H3,(H,24,31)(H,25,27)(H,29,30);5H2,1-3H3/b13-10-;10-7-;/t18-,19+,20+,27-,38+;15-,16+,17+,23-;7-/m110/s1
• InChIKey: KTNMFDPRKRYKFU-VUCIPOSFSA-N
• XLogP: 5.60
• TPSA: 302.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1123.49
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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 tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 159236439) is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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 tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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 tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N[S@@](=O)C(C)(C)C)NC(=O)[C@@H]2CCCN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O.CC(C)(C)[S@@](N)=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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 KTNMFDPRKRYKFU-VUCIPOSFSA-N. The full InChI is InChI=1S/C27H44N4O6S.C23H35N3O6.C4H11NOS/c1-25(2,3)37-24(35)28-19-14-11-9-7-8-10-13-18-17-27(18,23(34)30-38(36)26(4,5)6)29-21(32)20-15-12-16-31(20)22(19)33;1-22(2,3)32-21(31)24-16-11-8-6-4-5-7-10-15-14-23(15,20(29)30)25-18(27)17-12-9-13-26(17)19(16)28;1-4(2,3)7(5)6/h10,13,18-20H,7-9,11-12,14-17H2,1-6H3,(H,28,35)(H,29,32)(H,30,34);7,10,15-17H,4-6,8-9,11-14H2,1-3H3,(H,24,31)(H,25,27)(H,29,30);5H2,1-3H3/b13-10-;10-7-;/t18-,19+,20+,27-,38+;15-,16+,17+,23-;7-/m110/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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 1123.49 g/mol, XLogP of 5.60, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-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 159236439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).