(1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C47H65N7O9S2 — CID 15974940

About (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 15974940) has the molecular formula C47H65N7O9S2 and a molecular weight of 936.21 g/mol. Its IUPAC name is (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 15974940
• Molecular Formula: C47H65N7O9S2
• Molecular Weight: 936.21 g/mol
• Exact Mass: 935.43
• IUPAC Name: (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CCCCCCC[C@@H](CS(=O)(=O)C1CC1)NC(=O)N[C@@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN2C1=O
• InChI: InChI=1S/C47H65N7O9S2/c1-5-6-7-9-13-16-31(28-65(60,61)34-19-20-34)49-45(59)51-36-17-14-11-8-10-12-15-30-25-47(30,44(57)58)53-42(55)40-23-33(26-54(40)43(36)56)63-41-24-38(39-27-64-46(52-39)48-29(2)3)50-37-22-32(62-4)18-21-35(37)41/h12,15,18,21-22,24,27,29-31,33-34,36,40H,5-11,13-14,16-17,19-20,23,25-26,28H2,1-4H3,(H,48,52)(H,53,55)(H,57,58)(H2,49,51,59)/b15-12-/t30?,31-,33+,36+,40-,47+/m0/s1
• InChIKey: MYBLWPHWMXEDNI-RKOQOLHSSA-N
• XLogP: 6.99
• TPSA: 218.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.21
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 15974940) is (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-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,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCCCCCC[C@@H](CS(=O)(=O)C1CC1)NC(=O)N[C@@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN2C1=O.

What is the InChIKey of (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is MYBLWPHWMXEDNI-RKOQOLHSSA-N. The full InChI is InChI=1S/C47H65N7O9S2/c1-5-6-7-9-13-16-31(28-65(60,61)34-19-20-34)49-45(59)51-36-17-14-11-8-10-12-15-30-25-47(30,44(57)58)53-42(55)40-23-33(26-54(40)43(36)56)63-41-24-38(39-27-64-46(52-39)48-29(2)3)50-37-22-32(62-4)18-21-35(37)41/h12,15,18,21-22,24,27,29-31,33-34,36,40H,5-11,13-14,16-17,19-20,23,25-26,28H2,1-4H3,(H,48,52)(H,53,55)(H,57,58)(H2,49,51,59)/b15-12-/t30?,31-,33+,36+,40-,47+/m0/s1.

What are the key properties of (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 936.21 g/mol, XLogP of 6.99, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14R,18R)-14-[[(2S)-1-cyclopropylsulfonylnonan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 15974940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).