(15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid

C27H22Cl2N8O4 — CID 123956625

About (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid

(15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid (PubChem CID 123956625) has the molecular formula C27H22Cl2N8O4 and a molecular weight of 593.43 g/mol. Its IUPAC name is (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid.

Molecular Properties

• Compound Name: (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid
• PubChem CID: 123956625
• Molecular Formula: C27H22Cl2N8O4
• Molecular Weight: 593.43 g/mol
• Exact Mass: 592.11
• IUPAC Name: (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCC(=O)Nc2ccc(C(=O)O)cc2-c2nc1[nH]c2Cl
• InChI: InChI=1S/C27H22Cl2N8O4/c28-17-8-10-21(37-14-30-35-36-37)15(12-17)7-11-23(39)32-20-4-2-1-3-5-22(38)31-19-9-6-16(27(40)41)13-18(19)24-25(29)34-26(20)33-24/h1-2,6-14,20H,3-5H2,(H,31,38)(H,32,39)(H,33,34)(H,40,41)/t20-/m0/s1
• InChIKey: DXVUTXYUXAZLDZ-FQEVSTJZSA-N
• XLogP: 4.61
• TPSA: 167.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.43
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid?

The IUPAC name of (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid (CID 123956625) is (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid.

What is the SMILES notation for (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid?

The canonical SMILES for (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCC(=O)Nc2ccc(C(=O)O)cc2-c2nc1[nH]c2Cl.

What is the InChIKey of (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid?

The InChIKey is DXVUTXYUXAZLDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22Cl2N8O4/c28-17-8-10-21(37-14-30-35-36-37)15(12-17)7-11-23(39)32-20-4-2-1-3-5-22(38)31-19-9-6-16(27(40)41)13-18(19)24-25(29)34-26(20)33-24/h1-2,6-14,20H,3-5H2,(H,31,38)(H,32,39)(H,33,34)(H,40,41)/t20-/m0/s1.

What are the key properties of (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid?

(15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid has a molecular weight of 593.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-18-chloro-15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaene-4-carboxylic acid is sourced from PubChem (CID 123956625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).