tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate

C31H37ClN4O10 — CID 10842085

About tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate

tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate (PubChem CID 10842085) has the molecular formula C31H37ClN4O10 and a molecular weight of 661.11 g/mol. Its IUPAC name is tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
• PubChem CID: 10842085
• Molecular Formula: C31H37ClN4O10
• Molecular Weight: 661.11 g/mol
• Exact Mass: 660.22
• IUPAC Name: tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
• SMILES: COc1c(O)cc2cc1Oc1ccc(cc1Cl)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H37ClN4O10/c1-30(2,3)45-28(41)22-16-13-19(37)25(43-7)21(14-16)44-20-9-8-15(12-17(20)32)24(38)23(36-29(42)46-31(4,5)6)27(40)34-18(10-11-33)26(39)35-22/h8-9,12-14,18,22-24,37-38H,10H2,1-7H3,(H,34,40)(H,35,39)(H,36,42)/t18-,22+,23+,24+/m0/s1
• InChIKey: VZOBLFQCVSCPIL-LWZKNFMGSA-N
• XLogP: 3.68
• TPSA: 205.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.11
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?

The IUPAC name of tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate (CID 10842085) is tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate.

What is the SMILES notation for tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?

The canonical SMILES for tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate is COc1c(O)cc2cc1Oc1ccc(cc1Cl)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?

The InChIKey is VZOBLFQCVSCPIL-LWZKNFMGSA-N. The full InChI is InChI=1S/C31H37ClN4O10/c1-30(2,3)45-28(41)22-16-13-19(37)25(43-7)21(14-16)44-20-9-8-15(12-17(20)32)24(38)23(36-29(42)46-31(4,5)6)27(40)34-18(10-11-33)26(39)35-22/h8-9,12-14,18,22-24,37-38H,10H2,1-7H3,(H,34,40)(H,35,39)(H,36,42)/t18-,22+,23+,24+/m0/s1.

What are the key properties of tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?

tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate has a molecular weight of 661.11 g/mol, XLogP of 3.68, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate is sourced from PubChem (CID 10842085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).