(1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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

C34H44ClN7O7 — CID 11763917

About (1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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 11763917) has the molecular formula C34H44ClN7O7 and a molecular weight of 698.22 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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: 11763917
• Molecular Formula: C34H44ClN7O7
• Molecular Weight: 698.22 g/mol
• Exact Mass: 697.30
• IUPAC Name: (1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(OCC5CC5)c(Cl)c4)n3)CN2C1=O
• InChI: InChI=1S/C34H44ClN7O7/c1-33(2,3)49-32(47)36-25-10-8-6-4-5-7-9-22-17-34(22,31(45)46)37-29(43)26-16-23(18-41(26)30(25)44)42-39-28(38-40-42)21-13-14-27(24(35)15-21)48-19-20-11-12-20/h7,9,13-15,20,22-23,25-26H,4-6,8,10-12,16-19H2,1-3H3,(H,36,47)(H,37,43)(H,45,46)/b9-7-/t22-,23+,25+,26+,34+/m1/s1
• InChIKey: SVUNSMMHIZDJJZ-GPCKCMORSA-N
• XLogP: 4.30
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.22
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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 11763917) is (1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(OCC5CC5)c(Cl)c4)n3)CN2C1=O.

What is the InChIKey of (1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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 SVUNSMMHIZDJJZ-GPCKCMORSA-N. The full InChI is InChI=1S/C34H44ClN7O7/c1-33(2,3)49-32(47)36-25-10-8-6-4-5-7-9-22-17-34(22,31(45)46)37-29(43)26-16-23(18-41(26)30(25)44)42-39-28(38-40-42)21-13-14-27(24(35)15-21)48-19-20-11-12-20/h7,9,13-15,20,22-23,25-26H,4-6,8,10-12,16-19H2,1-3H3,(H,36,47)(H,37,43)(H,45,46)/b9-7-/t22-,23+,25+,26+,34+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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 698.22 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14S,18S)-18-[5-[3-chloro-4-(cyclopropylmethoxy)phenyl]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 11763917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).