(3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide

C47H57F3N9O7S+ — CID 156736957

About (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide

(3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide (PubChem CID 156736957) has the molecular formula C47H57F3N9O7S+ and a molecular weight of 949.09 g/mol. Its IUPAC name is (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide
• PubChem CID: 156736957
• Molecular Formula: C47H57F3N9O7S+
• Molecular Weight: 949.09 g/mol
• Exact Mass: 948.40
• IUPAC Name: (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide
• SMILES: CC#CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4C(F)(F)F)CC(C)(C)CO[N+](=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C47H56F3N9O7S/c1-9-12-39(60)56-20-17-30(24-56)44(62)55(7)41(27(2)3)43(61)53-34-22-38-52-35(25-67-38)29-15-16-36-32(21-29)33(23-46(5,6)26-66-59(64)37-14-11-19-57(54-37)45(34)63)42(58(36)47(48,49)50)31-13-10-18-51-40(31)28(4)65-8/h10,13,15-16,18,21,25,27-28,30,34,37,41,54H,11,14,17,19-20,22-24,26H2,1-8H3/p+1/t28-,30-,34-,37+,41-/m0/s1
• InChIKey: SSKCFDSMHZTPNA-HWICHNSDSA-O
• XLogP: 6.14
• TPSA: 171.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.09
LogP ≤ 5	6.14
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)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide (CID 156736957) is (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide is CC#CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4C(F)(F)F)CC(C)(C)CO[N+](=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide?

The InChIKey is SSKCFDSMHZTPNA-HWICHNSDSA-O. The full InChI is InChI=1S/C47H56F3N9O7S/c1-9-12-39(60)56-20-17-30(24-56)44(62)55(7)41(27(2)3)43(61)53-34-22-38-52-35(25-67-38)29-15-16-36-32(21-29)33(23-46(5,6)26-66-59(64)37-14-11-19-57(54-37)45(34)63)42(58(36)47(48,49)50)31-13-10-18-51-40(31)28(4)65-8/h10,13,15-16,18,21,25,27-28,30,34,37,41,54H,11,14,17,19-20,22-24,26H2,1-8H3/p+1/t28-,30-,34-,37+,41-/m0/s1.

What are the key properties of (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide?

(3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide has a molecular weight of 949.09 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13R)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(trifluoromethyl)-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[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-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156736957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).