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

C38H44F3N7O6 — CID 91575297

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

(1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91575297) has the molecular formula C38H44F3N7O6 and a molecular weight of 751.81 g/mol. Its IUPAC name is (1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91575297
• Molecular Formula: C38H44F3N7O6
• Molecular Weight: 751.81 g/mol
• Exact Mass: 751.33
• IUPAC Name: (1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-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(-c4cccc(-c5ccc(CC(F)(F)F)cc5)c4)n3)CN2C1=O
• InChI: InChI=1S/C38H44F3N7O6/c1-36(2,3)54-35(53)42-29-13-8-6-4-5-7-12-27-21-37(27,34(51)52)43-32(49)30-19-28(22-47(30)33(29)50)48-45-31(44-46-48)26-11-9-10-25(18-26)24-16-14-23(15-17-24)20-38(39,40)41/h7,9-12,14-18,27-30H,4-6,8,13,19-22H2,1-3H3,(H,42,53)(H,43,49)(H,51,52)/t27-,28+,29-,30+,37+/m1/s1
• InChIKey: CAKOVPMRRCZRBP-QWUARLMOSA-N
• XLogP: 5.63
• TPSA: 168.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.81
LogP ≤ 5	5.63
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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91575297) is (1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-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(-c4cccc(-c5ccc(CC(F)(F)F)cc5)c4)n3)CN2C1=O.

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

The InChIKey is CAKOVPMRRCZRBP-QWUARLMOSA-N. The full InChI is InChI=1S/C38H44F3N7O6/c1-36(2,3)54-35(53)42-29-13-8-6-4-5-7-12-27-21-37(27,34(51)52)43-32(49)30-19-28(22-47(30)33(29)50)48-45-31(44-46-48)26-11-9-10-25(18-26)24-16-14-23(15-17-24)20-38(39,40)41/h7,9-12,14-18,27-30H,4-6,8,13,19-22H2,1-3H3,(H,42,53)(H,43,49)(H,51,52)/t27-,28+,29-,30+,37+/m1/s1.

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

(1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 751.81 g/mol, XLogP of 5.63, 6 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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91575297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).