ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate

C47H62N6O10S — CID 91587745

About ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate

ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate (PubChem CID 91587745) has the molecular formula C47H62N6O10S and a molecular weight of 903.11 g/mol. Its IUPAC name is ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate
• PubChem CID: 91587745
• Molecular Formula: C47H62N6O10S
• Molecular Weight: 903.11 g/mol
• Exact Mass: 902.42
• IUPAC Name: ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate
• SMILES: CCOC(=O)[C@@]12CC1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(N(C(=O)OC(C)(C)C)C(C)C)n4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C47H62N6O10S/c1-8-60-42(56)47-25-29(47)16-12-10-9-11-13-19-34(50-44(57)62-30-17-14-15-18-30)41(55)52-26-32(23-38(52)40(54)51-47)61-39-24-36(48-35-22-31(59-7)20-21-33(35)39)37-27-64-43(49-37)53(28(2)3)45(58)63-46(4,5)6/h12,16,20-22,24,27-30,32,34,38H,8-11,13-15,17-19,23,25-26H2,1-7H3,(H,50,57)(H,51,54)/t29?,32-,34+,38+,47-/m1/s1
• InChIKey: WWWSAKMFDDSFBZ-VQOAKUMHSA-N
• XLogP: 7.86
• TPSA: 187.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.11
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate?

The IUPAC name of ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate (CID 91587745) is ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate.

What is the SMILES notation for ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate?

The canonical SMILES for ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate is CCOC(=O)[C@@]12CC1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(N(C(=O)OC(C)(C)C)C(C)C)n4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate?

The InChIKey is WWWSAKMFDDSFBZ-VQOAKUMHSA-N. The full InChI is InChI=1S/C47H62N6O10S/c1-8-60-42(56)47-25-29(47)16-12-10-9-11-13-19-34(50-44(57)62-30-17-14-15-18-30)41(55)52-26-32(23-38(52)40(54)51-47)61-39-24-36(48-35-22-31(59-7)20-21-33(35)39)37-27-64-43(49-37)53(28(2)3)45(58)63-46(4,5)6/h12,16,20-22,24,27-30,32,34,38H,8-11,13-15,17-19,23,25-26H2,1-7H3,(H,50,57)(H,51,54)/t29?,32-,34+,38+,47-/m1/s1.

What are the key properties of ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate?

ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate has a molecular weight of 903.11 g/mol, XLogP of 7.86, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-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-carboxylate is sourced from PubChem (CID 91587745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).