tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate

C39H51ClN4O9Si — CID 70149725

About tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate

tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate (PubChem CID 70149725) has the molecular formula C39H51ClN4O9Si and a molecular weight of 783.39 g/mol. Its IUPAC name is tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate
• PubChem CID: 70149725
• Molecular Formula: C39H51ClN4O9Si
• Molecular Weight: 783.39 g/mol
• Exact Mass: 782.31
• IUPAC Name: tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate
• SMILES: CCC1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OC(N)c2c1cc1n(c2=O)Cc2c-1nc1ccc(C(=O)OC(C)(C)C)cc1c2[Si](C)(C)CCCCl
• InChI: InChI=1S/C39H51ClN4O9Si/c1-10-39(51-28(45)13-11-17-42-36(49)53-38(5,6)7)25-20-27-30-24(21-44(27)33(46)29(25)32(41)50-35(39)48)31(54(8,9)18-12-16-40)23-19-22(14-15-26(23)43-30)34(47)52-37(2,3)4/h14-15,19-20,32H,10-13,16-18,21,41H2,1-9H3,(H,42,49)
• InChIKey: NBYPKQOHJQGWBO-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 178.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.39
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate?

The IUPAC name of tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate (CID 70149725) is tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate.

What is the SMILES notation for tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate?

The canonical SMILES for tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate is CCC1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OC(N)c2c1cc1n(c2=O)Cc2c-1nc1ccc(C(=O)OC(C)(C)C)cc1c2[Si](C)(C)CCCCl.

What is the InChIKey of tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate?

The InChIKey is NBYPKQOHJQGWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51ClN4O9Si/c1-10-39(51-28(45)13-11-17-42-36(49)53-38(5,6)7)25-20-27-30-24(21-44(27)33(46)29(25)32(41)50-35(39)48)31(54(8,9)18-12-16-40)23-19-22(14-15-26(23)43-30)34(47)52-37(2,3)4/h14-15,19-20,32H,10-13,16-18,21,41H2,1-9H3,(H,42,49).

What are the key properties of tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate?

tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate has a molecular weight of 783.39 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 16-amino-10-[3-chloropropyl(dimethyl)silyl]-19-ethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-7-carboxylate is sourced from PubChem (CID 70149725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).