tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate

C52H71N9O8S — CID 170049216

About tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 170049216) has the molecular formula C52H71N9O8S and a molecular weight of 982.26 g/mol. Its IUPAC name is tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 170049216
• Molecular Formula: C52H71N9O8S
• Molecular Weight: 982.26 g/mol
• Exact Mass: 981.51
• IUPAC Name: tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCOC13CN(C(=O)OC(C)(C)C)C3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H71N9O8S/c1-12-59-40-19-18-33-24-35(40)36(44(59)34-16-13-20-53-42(34)31(2)3)26-51(9,10)30-67-47(64)37-17-14-22-61(56-37)46(63)38(25-41-54-39(33)27-70-41)55-45(62)43(32(4)5)57(11)48(65)60-21-15-23-68-52(60)28-58(29-52)49(66)69-50(6,7)8/h13,16,18-20,24,27,31-32,37-38,43,56H,12,14-15,17,21-23,25-26,28-30H2,1-11H3,(H,55,62)/t37-,38-,43-/m0/s1
• InChIKey: GFUIXYMTXMIGBO-JJRLKNLOSA-N
• XLogP: 7.36
• TPSA: 180.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.26
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate (CID 170049216) is tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCOC13CN(C(=O)OC(C)(C)C)C3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is GFUIXYMTXMIGBO-JJRLKNLOSA-N. The full InChI is InChI=1S/C52H71N9O8S/c1-12-59-40-19-18-33-24-35(40)36(44(59)34-16-13-20-53-42(34)31(2)3)26-51(9,10)30-67-47(64)37-17-14-22-61(56-37)46(63)38(25-41-54-39(33)27-70-41)55-45(62)43(32(4)5)57(11)48(65)60-21-15-23-68-52(60)28-58(29-52)49(66)69-50(6,7)8/h13,16,18-20,24,27,31-32,37-38,43,56H,12,14-15,17,21-23,25-26,28-30H2,1-11H3,(H,55,62)/t37-,38-,43-/m0/s1.

What are the key properties of tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 982.26 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-5-oxa-2,9-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 170049216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).