(1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C30H37Cl2N7O6 — CID 90693635

About (1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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 90693635) has the molecular formula C30H37Cl2N7O6 and a molecular weight of 662.58 g/mol. Its IUPAC name is (1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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: 90693635
• Molecular Formula: C30H37Cl2N7O6
• Molecular Weight: 662.58 g/mol
• Exact Mass: 661.22
• IUPAC Name: (1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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](n3nnc(-c4ccc(Cl)c(Cl)c4)n3)CN2C1=O
• InChI: InChI=1S/C30H37Cl2N7O6/c1-29(2,3)45-28(44)33-22-10-8-6-4-5-7-9-18-15-30(18,27(42)43)34-25(40)23-14-19(16-38(23)26(22)41)39-36-24(35-37-39)17-11-12-20(31)21(32)13-17/h7,9,11-13,18-19,22-23H,4-6,8,10,14-16H2,1-3H3,(H,33,44)(H,34,40)(H,42,43)/t18-,19+,22-,23+,30+/m1/s1
• InChIKey: LYLDSNUGCDOGOP-WKYMHQHUSA-N
• XLogP: 4.16
• TPSA: 168.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
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 (1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 90693635) is (1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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](n3nnc(-c4ccc(Cl)c(Cl)c4)n3)CN2C1=O.

What is the InChIKey of (1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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 LYLDSNUGCDOGOP-WKYMHQHUSA-N. The full InChI is InChI=1S/C30H37Cl2N7O6/c1-29(2,3)45-28(44)33-22-10-8-6-4-5-7-9-18-15-30(18,27(42)43)34-25(40)23-14-19(16-38(23)26(22)41)39-36-24(35-37-39)17-11-12-20(31)21(32)13-17/h7,9,11-13,18-19,22-23H,4-6,8,10,14-16H2,1-3H3,(H,33,44)(H,34,40)(H,42,43)/t18-,19+,22-,23+,30+/m1/s1.

What are the key properties of (1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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 662.58 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-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 90693635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).