(3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide

C50H66N8O7S — CID 156736812

About (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide

(3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide (PubChem CID 156736812) has the molecular formula C50H66N8O7S and a molecular weight of 923.19 g/mol. Its IUPAC name is (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide
• PubChem CID: 156736812
• Molecular Formula: C50H66N8O7S
• Molecular Weight: 923.19 g/mol
• Exact Mass: 922.48
• IUPAC Name: (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide
• SMILES: CC#CC(=O)N1C[C@H](C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(C3=C([C@H](C)OC)N=CCC3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C50H66N8O7S/c1-11-15-42(59)56-25-30(5)36(26-56)47(61)55(9)44(29(3)4)46(60)53-38-23-41-52-39(27-66-41)32-18-19-40-34(22-32)35(45(57(40)12-2)33-16-13-20-51-43(33)31(6)64-10)24-50(7,8)28-65-49(63)37-17-14-21-58(54-37)48(38)62/h18-20,22,27,29-31,36-38,44,54H,12-14,16-17,21,23-26,28H2,1-10H3,(H,53,60)/t30-,31-,36+,37-,38-,44-/m0/s1
• InChIKey: ICAASAYIYIRASN-YGDFEXJCSA-N
• XLogP: 5.64
• TPSA: 167.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.19
LogP ≤ 5	5.64
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 (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide (CID 156736812) is (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide is CC#CC(=O)N1C[C@H](C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(C3=C([C@H](C)OC)N=CCC3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide?

The InChIKey is ICAASAYIYIRASN-YGDFEXJCSA-N. The full InChI is InChI=1S/C50H66N8O7S/c1-11-15-42(59)56-25-30(5)36(26-56)47(61)55(9)44(29(3)4)46(60)53-38-23-41-52-39(27-66-41)32-18-19-40-34(22-32)35(45(57(40)12-2)33-16-13-20-51-43(33)31(6)64-10)24-50(7,8)28-65-49(63)37-17-14-21-58(54-37)48(38)62/h18-20,22,27,29-31,36-38,44,54H,12-14,16-17,21,23-26,28H2,1-10H3,(H,53,60)/t30-,31-,36+,37-,38-,44-/m0/s1.

What are the key properties of (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide?

(3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide has a molecular weight of 923.19 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]-N,4-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156736812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).