tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate

C49H66N8O8S — CID 166145347

About tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166145347) has the molecular formula C49H66N8O8S and a molecular weight of 927.18 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 166145347
• Molecular Formula: C49H66N8O8S
• Molecular Weight: 927.18 g/mol
• Exact Mass: 926.47
• IUPAC Name: tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCn1c(-c2cccnc2[C@H](C)O)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H66N8O8S/c1-11-56-38-17-16-30-22-33(38)34(42(56)32-14-12-19-50-40(32)29(4)58)24-49(8,9)27-64-46(62)35-15-13-20-57(53-35)45(61)36(23-39-51-37(30)26-66-39)52-43(59)41(28(2)3)54(10)44(60)31-18-21-55(25-31)47(63)65-48(5,6)7/h12,14,16-17,19,22,26,28-29,31,35-36,41,53,58H,11,13,15,18,20-21,23-25,27H2,1-10H3,(H,52,59)/t29-,31-,35-,36-,41-/m0/s1
• InChIKey: SNPUWUCIHNNDSR-DXYJUSLLSA-N
• XLogP: 6.29
• TPSA: 188.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.18
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 166145347) is tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate is CCn1c(-c2cccnc2[C@H](C)O)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is SNPUWUCIHNNDSR-DXYJUSLLSA-N. The full InChI is InChI=1S/C49H66N8O8S/c1-11-56-38-17-16-30-22-33(38)34(42(56)32-14-12-19-50-40(32)29(4)58)24-49(8,9)27-64-46(62)35-15-13-20-57(53-35)45(61)36(23-39-51-37(30)26-66-39)52-43(59)41(28(2)3)54(10)44(60)31-18-21-55(25-31)47(63)65-48(5,6)7/h12,14,16-17,19,22,26,28-29,31,35-36,41,53,58H,11,13,15,18,20-21,23-25,27H2,1-10H3,(H,52,59)/t29-,31-,35-,36-,41-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 927.18 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-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),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166145347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).