(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide

C51H68N8O6S — CID 170042165

About (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide

(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide (PubChem CID 170042165) has the molecular formula C51H68N8O6S and a molecular weight of 921.22 g/mol. Its IUPAC name is (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide
• PubChem CID: 170042165
• Molecular Formula: C51H68N8O6S
• Molecular Weight: 921.22 g/mol
• Exact Mass: 920.50
• IUPAC Name: (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@@H](COC1CN(C(=O)C#CC(C)(C)N(C)C)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H68N8O6S/c1-12-58-42-18-17-33-23-36(42)37(46(58)35-15-13-21-52-45(35)32(4)5)25-50(6,7)30-65-49(63)39-16-14-22-59(55-39)48(62)40(24-43-53-41(33)29-66-43)54-47(61)38(31(2)3)28-64-34-26-57(27-34)44(60)19-20-51(8,9)56(10)11/h13,15,17-18,21,23,29,31-32,34,38-40,55H,12,14,16,22,24-28,30H2,1-11H3,(H,54,61)/t38-,39-,40-/m0/s1
• InChIKey: DWHJCADBFNMMGS-MXVPUGLGSA-N
• XLogP: 6.46
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.22
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide?

The IUPAC name of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide (CID 170042165) is (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide.

What is the SMILES notation for (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide?

The canonical SMILES for (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@@H](COC1CN(C(=O)C#CC(C)(C)N(C)C)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide?

The InChIKey is DWHJCADBFNMMGS-MXVPUGLGSA-N. The full InChI is InChI=1S/C51H68N8O6S/c1-12-58-42-18-17-33-23-36(42)37(46(58)35-15-13-21-52-45(35)32(4)5)25-50(6,7)30-65-49(63)39-16-14-22-59(55-39)48(62)40(24-43-53-41(33)29-66-43)54-47(61)38(31(2)3)28-64-34-26-57(27-34)44(60)19-20-51(8,9)56(10)11/h13,15,17-18,21,23,29,31-32,34,38-40,55H,12,14,16,22,24-28,30H2,1-11H3,(H,54,61)/t38-,39-,40-/m0/s1.

What are the key properties of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide?

(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide has a molecular weight of 921.22 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-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]-3-methylbutanamide is sourced from PubChem (CID 170042165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).