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

C51H71N7O8S — CID 174093538

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

tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate (PubChem CID 174093538) has the molecular formula C51H71N7O8S and a molecular weight of 942.24 g/mol. Its IUPAC name is tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate
• PubChem CID: 174093538
• Molecular Formula: C51H71N7O8S
• Molecular Weight: 942.24 g/mol
• Exact Mass: 941.51
• IUPAC Name: tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate
• SMILES: CCO[C@@H]1C2=NC(CS2)c2ccc3c(c2)c(c(-c2cc(C4C[C@H]5COC[C@H](C4)N5C4CC4)cnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C51H71N7O8S/c1-10-56-41-17-14-30-21-36(41)38(44(56)37-22-32(24-52-42(37)29(3)62-9)31-19-34-25-63-26-35(20-31)58(34)33-15-16-33)23-51(7,8)28-65-48(60)39-13-12-18-57(55-39)47(59)43(54-49(61)66-50(4,5)6)45(64-11-2)46-53-40(30)27-67-46/h14,17,21-22,24,29,31,33-35,39-40,43,45,55H,10-13,15-16,18-20,23,25-28H2,1-9H3,(H,54,61)/t29-,34-,35-,39-,40?,43-,45-/m0/s1
• InChIKey: OQTHUVJDAGZIGE-HLSRQBHSSA-N
• XLogP: 7.65
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.24
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate (CID 174093538) is tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate is CCO[C@@H]1C2=NC(CS2)c2ccc3c(c2)c(c(-c2cc(C4C[C@H]5COC[C@H](C4)N5C4CC4)cnc2[C@H](C)OC)n3CC)CC(C)(C)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)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate?

The InChIKey is OQTHUVJDAGZIGE-HLSRQBHSSA-N. The full InChI is InChI=1S/C51H71N7O8S/c1-10-56-41-17-14-30-21-36(41)38(44(56)37-22-32(24-52-42(37)29(3)62-9)31-19-34-25-63-26-35(20-31)58(34)33-15-16-33)23-51(7,8)28-65-48(60)39-13-12-18-57(55-39)47(59)43(54-49(61)66-50(4,5)6)45(64-11-2)46-53-40(30)27-67-46/h14,17,21-22,24,29,31,33-35,39-40,43,45,55H,10-13,15-16,18-20,23,25-28H2,1-9H3,(H,54,61)/t29-,34-,35-,39-,40?,43-,45-/m0/s1.

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

tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate has a molecular weight of 942.24 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6S,7S,13S)-20-[5-[(1S,5S)-9-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]carbamate is sourced from PubChem (CID 174093538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).