(7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C124H159N21O17S3 — CID 165041972

About (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

(7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 165041972) has the molecular formula C124H159N21O17S3 and a molecular weight of 2311.97 g/mol. Its IUPAC name is (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
• PubChem CID: 165041972
• Molecular Formula: C124H159N21O17S3
• Molecular Weight: 2311.97 g/mol
• Exact Mass: 2310.14
• IUPAC Name: (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)O)C1.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1CNC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H55N7O6S.C38H47N7O4S.C34H42N6O3S.C9H15NO4/c1-9-49-34-15-14-26-18-29(34)30(37(49)28-12-10-16-44-36(28)25(2)3)20-43(7,8)24-55-40(53)31-13-11-17-50(47-31)39(52)32(19-35-45-33(26)23-57-35)46-38(51)27-21-48(22-27)41(54)56-42(4,5)6;1-6-44-31-12-11-23-15-26(31)27(34(44)25-9-7-13-40-33(25)22(2)3)17-38(4,5)21-49-37(48)28-10-8-14-45(43-28)36(47)29(16-32-41-30(23)20-50-32)42-35(46)24-18-39-19-24;1-6-39-28-12-11-21-15-23(28)24(31(39)22-9-7-13-36-30(22)20(2)3)17-34(4,5)19-43-33(42)26-10-8-14-40(38-26)32(41)25(35)16-29-37-27(21)18-44-29;1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h10,12,14-16,18,23,25,27,31-32,47H,9,11,13,17,19-22,24H2,1-8H3,(H,46,51);7,9,11-13,15,20,22,24,28-29,39,43H,6,8,10,14,16-19,21H2,1-5H3,(H,42,46);7,9,11-13,15,18,20,25-26,38H,6,8,10,14,16-17,19,35H2,1-5H3;6H,4-5H2,1-3H3,(H,11,12)/t31-,32-;28-,29-;25-,26-;/m000./s1
• InChIKey: OGQWLYSSWBAXBA-JYWHNCDUSA-N
• XLogP: 17.72
• TPSA: 460.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2311.97
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?

The IUPAC name of (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 165041972) is (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

What is the SMILES notation for (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?

The canonical SMILES for (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)C1.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1CNC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?

The InChIKey is OGQWLYSSWBAXBA-JYWHNCDUSA-N. The full InChI is InChI=1S/C43H55N7O6S.C38H47N7O4S.C34H42N6O3S.C9H15NO4/c1-9-49-34-15-14-26-18-29(34)30(37(49)28-12-10-16-44-36(28)25(2)3)20-43(7,8)24-55-40(53)31-13-11-17-50(47-31)39(52)32(19-35-45-33(26)23-57-35)46-38(51)27-21-48(22-27)41(54)56-42(4,5)6;1-6-44-31-12-11-23-15-26(31)27(34(44)25-9-7-13-40-33(25)22(2)3)17-38(4,5)21-49-37(48)28-10-8-14-45(43-28)36(47)29(16-32-41-30(23)20-50-32)42-35(46)24-18-39-19-24;1-6-39-28-12-11-21-15-23(28)24(31(39)22-9-7-13-36-30(22)20(2)3)17-34(4,5)19-43-33(42)26-10-8-14-40(38-26)32(41)25(35)16-29-37-27(21)18-44-29;1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h10,12,14-16,18,23,25,27,31-32,47H,9,11,13,17,19-22,24H2,1-8H3,(H,46,51);7,9,11-13,15,20,22,24,28-29,39,43H,6,8,10,14,16-19,21H2,1-5H3,(H,42,46);7,9,11-13,15,18,20,25-26,38H,6,8,10,14,16-17,19,35H2,1-5H3;6H,4-5H2,1-3H3,(H,11,12)/t31-,32-;28-,29-;25-,26-;/m000./s1.

What are the key properties of (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?

(7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 2311.97 g/mol, XLogP of 17.72, 14 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,13S)-7-amino-21-ethyl-17,17-dimethyl-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-hexaene-8,14-dione;tert-butyl 3-[[(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]carbamoyl]azetidine-1-carboxylate;N-[(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]azetidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 165041972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).