tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate

C48H63N7O8S — CID 174093514

About tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate

tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate (PubChem CID 174093514) has the molecular formula C48H63N7O8S and a molecular weight of 898.14 g/mol. Its IUPAC name is tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate
• PubChem CID: 174093514
• Molecular Formula: C48H63N7O8S
• Molecular Weight: 898.14 g/mol
• Exact Mass: 897.45
• IUPAC Name: tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate
• SMILES: CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(C4C[C@H]5COC[C@H](C4)N5)cnc2[C@H](C)OC)n3CC)CC2(CC2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H63N7O8S/c1-8-54-38-13-12-28-19-33(38)35(41(54)34-20-30(22-49-39(34)27(3)59-7)29-17-31-23-60-24-32(18-29)50-31)21-48(14-15-48)26-62-45(57)36-11-10-16-55(53-36)44(56)40(52-46(58)63-47(4,5)6)42(61-9-2)43-51-37(28)25-64-43/h12-13,19-20,22,25,27,29,31-32,36,40,42,50,53H,8-11,14-18,21,23-24,26H2,1-7H3,(H,52,58)/t27-,31-,32-,36-,40-,42-/m0/s1
• InChIKey: HVLRYZFWAMQOJR-HRAHECHESA-N
• XLogP: 7.13
• TPSA: 167.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.14
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate (CID 174093514) is tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate is CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(C4C[C@H]5COC[C@H](C4)N5)cnc2[C@H](C)OC)n3CC)CC2(CC2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate?

The InChIKey is HVLRYZFWAMQOJR-HRAHECHESA-N. The full InChI is InChI=1S/C48H63N7O8S/c1-8-54-38-13-12-28-19-33(38)35(41(54)34-20-30(22-49-39(34)27(3)59-7)29-17-31-23-60-24-32(18-29)50-31)21-48(14-15-48)26-62-45(57)36-11-10-16-55(53-36)44(56)40(52-46(58)63-47(4,5)6)42(61-9-2)43-51-37(28)25-64-43/h12-13,19-20,22,25,27,29,31-32,36,40,42,50,53H,8-11,14-18,21,23-24,26H2,1-7H3,(H,52,58)/t27-,31-,32-,36-,40-,42-/m0/s1.

What are the key properties of tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate?

tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate has a molecular weight of 898.14 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate is sourced from PubChem (CID 174093514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).