(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide

C51H68N8O7S — CID 167844883

About (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide

(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide (PubChem CID 167844883) has the molecular formula C51H68N8O7S and a molecular weight of 937.22 g/mol. Its IUPAC name is (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide
• PubChem CID: 167844883
• Molecular Formula: C51H68N8O7S
• Molecular Weight: 937.22 g/mol
• Exact Mass: 936.49
• IUPAC Name: (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)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/C51H68N8O7S/c1-12-58-42-18-17-33-23-36(42)37(46(58)35-15-13-21-52-45(35)32(4)64-11)25-50(5,6)30-66-49(63)39-16-14-22-59(55-39)48(62)40(24-43-53-41(33)29-67-43)54-47(61)38(31(2)3)28-65-34-26-57(27-34)44(60)19-20-51(7,8)56(9)10/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)/t32?,38-,39-,40-/m0/s1
• InChIKey: QEQNRQWLRJVKBY-UXYOCOAFSA-N
• XLogP: 6.05
• TPSA: 160.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.22
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide?

The IUPAC name of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide (CID 167844883) is (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-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-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide?

The canonical SMILES for (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide is CCn1c(-c2cccnc2C(C)OC)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-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide?

The InChIKey is QEQNRQWLRJVKBY-UXYOCOAFSA-N. The full InChI is InChI=1S/C51H68N8O7S/c1-12-58-42-18-17-33-23-36(42)37(46(58)35-15-13-21-52-45(35)32(4)64-11)25-50(5,6)30-66-49(63)39-16-14-22-59(55-39)48(62)40(24-43-53-41(33)29-67-43)54-47(61)38(31(2)3)28-65-34-26-57(27-34)44(60)19-20-51(7,8)56(9)10/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)/t32?,38-,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-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide?

(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(7S,13S)-21-ethyl-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide has a molecular weight of 937.22 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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-20-[2-(1-methoxyethyl)-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]-3-methylbutanamide is sourced from PubChem (CID 167844883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).