tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C35H51N5O9S — CID 70952699

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 70952699) has the molecular formula C35H51N5O9S and a molecular weight of 717.89 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 70952699
• Molecular Formula: C35H51N5O9S
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.34
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](NC(=O)c3cccc(OC)c3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C35H51N5O9S/c1-7-22(2)50(46,47)39-32(44)35-20-24(35)15-11-9-8-10-12-17-27(37-33(45)49-34(3,4)5)31(43)40-21-25(19-28(40)30(42)38-35)36-29(41)23-14-13-16-26(18-23)48-6/h11,13-16,18,22,24-25,27-28H,7-10,12,17,19-21H2,1-6H3,(H,36,41)(H,37,45)(H,38,42)(H,39,44)/b15-11-/t22?,24-,25-,27+,28+,35-/m1/s1
• InChIKey: SYKJRYHCDAAWGV-BGWVQSFSSA-N
• XLogP: 2.93
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70952699) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](NC(=O)c3cccc(OC)c3)C[C@H]1C(=O)N2.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is SYKJRYHCDAAWGV-BGWVQSFSSA-N. The full InChI is InChI=1S/C35H51N5O9S/c1-7-22(2)50(46,47)39-32(44)35-20-24(35)15-11-9-8-10-12-17-27(37-33(45)49-34(3,4)5)31(43)40-21-25(19-28(40)30(42)38-35)36-29(41)23-14-13-16-26(18-23)48-6/h11,13-16,18,22,24-25,27-28H,7-10,12,17,19-21H2,1-6H3,(H,36,41)(H,37,45)(H,38,42)(H,39,44)/b15-11-/t22?,24-,25-,27+,28+,35-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 717.89 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(butan-2-ylsulfonylcarbamoyl)-18-[(3-methoxybenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70952699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).