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

C49H64N8O8S — CID 167335470

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

(2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide (PubChem CID 167335470) has the molecular formula C49H64N8O8S and a molecular weight of 925.17 g/mol. Its IUPAC name is (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide.

Molecular Properties

• Compound Name: (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide
• PubChem CID: 167335470
• Molecular Formula: C49H64N8O8S
• Molecular Weight: 925.17 g/mol
• Exact Mass: 924.46
• IUPAC Name: (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@@H](COC1CN(C(=O)C#CC(C)(C)N(C)C)C1)OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H64N8O8S/c1-11-56-39-17-16-31-22-34(39)35(44(56)33-14-12-20-50-43(33)30(2)62-9)24-48(3,4)29-65-47(61)36-15-13-21-57(53-36)46(60)37(23-41-51-38(31)28-66-41)52-45(59)40(63-10)27-64-32-25-55(26-32)42(58)18-19-49(5,6)54(7)8/h12,14,16-17,20,22,28,30,32,36-37,40,53H,11,13,15,21,23-27,29H2,1-10H3,(H,52,59)/t30-,36-,37-,40+/m0/s1
• InChIKey: GNKMOCUQYMVVAM-NUMDHXJMSA-N
• XLogP: 4.79
• TPSA: 169.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.17
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide?

The IUPAC name of (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide (CID 167335470) is (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide.

What is the SMILES notation for (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide?

The canonical SMILES for (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@@H](COC1CN(C(=O)C#CC(C)(C)N(C)C)C1)OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide?

The InChIKey is GNKMOCUQYMVVAM-NUMDHXJMSA-N. The full InChI is InChI=1S/C49H64N8O8S/c1-11-56-39-17-16-31-22-34(39)35(44(56)33-14-12-20-50-43(33)30(2)62-9)24-48(3,4)29-65-47(61)36-15-13-21-57(53-36)46(60)37(23-41-51-38(31)28-66-41)52-45(59)40(63-10)27-64-32-25-55(26-32)42(58)18-19-49(5,6)54(7)8/h12,14,16-17,20,22,28,30,32,36-37,40,53H,11,13,15,21,23-27,29H2,1-10H3,(H,52,59)/t30-,36-,37-,40+/m0/s1.

What are the key properties of (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide?

(2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide has a molecular weight of 925.17 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-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]-2-methoxypropanamide is sourced from PubChem (CID 167335470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).