(1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C30H44N4O8S2 — CID 70320644

About (1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 70320644) has the molecular formula C30H44N4O8S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is (1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 70320644
• Molecular Formula: C30H44N4O8S2
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.26
• IUPAC Name: (1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CN(CC(OC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C30H44N4O8S2/c1-29(2,3)23(19-33(4)44(40,41)24-15-11-17-43-24)42-28(39)31-21-13-9-7-5-6-8-12-20-18-30(20,27(37)38)32-25(35)22-14-10-16-34(22)26(21)36/h8,11-12,15,17,20-23H,5-7,9-10,13-14,16,18-19H2,1-4H3,(H,31,39)(H,32,35)(H,37,38)/b12-8-/t20?,21-,22-,23?,30+/m0/s1
• InChIKey: CNXUZDAFDKBNIL-YRPQODMSSA-N
• XLogP: 3.35
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 70320644) is (1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CN(CC(OC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C)S(=O)(=O)c1cccs1.

What is the InChIKey of (1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is CNXUZDAFDKBNIL-YRPQODMSSA-N. The full InChI is InChI=1S/C30H44N4O8S2/c1-29(2,3)23(19-33(4)44(40,41)24-15-11-17-43-24)42-28(39)31-21-13-9-7-5-6-8-12-20-18-30(20,27(37)38)32-25(35)22-14-10-16-34(22)26(21)36/h8,11-12,15,17,20-23H,5-7,9-10,13-14,16,18-19H2,1-4H3,(H,31,39)(H,32,35)(H,37,38)/b12-8-/t20?,21-,22-,23?,30+/m0/s1.

What are the key properties of (1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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 652.84 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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 70320644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).