benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate

C59H73ClN6O11Si — CID 58868926

About benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate

benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate (PubChem CID 58868926) has the molecular formula C59H73ClN6O11Si and a molecular weight of 1105.80 g/mol. Its IUPAC name is benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate
• PubChem CID: 58868926
• Molecular Formula: C59H73ClN6O11Si
• Molecular Weight: 1105.80 g/mol
• Exact Mass: 1104.48
• IUPAC Name: benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1Cc2cc(ccc2Cl)-c2ccc(OCc3ccccc3)c(c2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@H](CNC(=O)OCc2ccccc2)O[Si](C)(C)C(C)(C)C)C(=O)N1
• InChI: InChI=1S/C59H73ClN6O11Si/c1-58(2,3)76-56(71)62-29-28-61-52(67)48-32-44-30-42(24-26-47(44)60)43-25-27-51(73-36-39-18-12-9-13-19-39)45(31-43)33-49(66-57(72)75-38-41-22-16-11-17-23-41)53(68)65-50(54(69)64-48)34-46(77-78(7,8)59(4,5)6)35-63-55(70)74-37-40-20-14-10-15-21-40/h9-27,30-31,46,48-50H,28-29,32-38H2,1-8H3,(H,61,67)(H,62,71)(H,63,70)(H,64,69)(H,65,68)(H,66,72)/t46-,48+,49+,50+/m1/s1
• InChIKey: CQHQTOSLJSOWJB-DDEJBUFHSA-N
• XLogP: 9.30
• TPSA: 220.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1105.80
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate?

The IUPAC name of benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate (CID 58868926) is benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate?

The canonical SMILES for benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1Cc2cc(ccc2Cl)-c2ccc(OCc3ccccc3)c(c2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@H](CNC(=O)OCc2ccccc2)O[Si](C)(C)C(C)(C)C)C(=O)N1.

What is the InChIKey of benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate?

The InChIKey is CQHQTOSLJSOWJB-DDEJBUFHSA-N. The full InChI is InChI=1S/C59H73ClN6O11Si/c1-58(2,3)76-56(71)62-29-28-61-52(67)48-32-44-30-42(24-26-47(44)60)43-25-27-51(73-36-39-18-12-9-13-19-39)45(31-43)33-49(66-57(72)75-38-41-22-16-11-17-23-41)53(68)65-50(54(69)64-48)34-46(77-78(7,8)59(4,5)6)35-63-55(70)74-37-40-20-14-10-15-21-40/h9-27,30-31,46,48-50H,28-29,32-38H2,1-8H3,(H,61,67)(H,62,71)(H,63,70)(H,64,69)(H,65,68)(H,66,72)/t46-,48+,49+,50+/m1/s1.

What are the key properties of benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate?

benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate has a molecular weight of 1105.80 g/mol, XLogP of 9.30, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(8S,11S,14S)-5-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-17-phenylmethoxy-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate is sourced from PubChem (CID 58868926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).