(3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

C47H53F3N8O7S — CID 168983783

About (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 168983783) has the molecular formula C47H53F3N8O7S and a molecular weight of 931.05 g/mol. Its IUPAC name is (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 168983783
• Molecular Formula: C47H53F3N8O7S
• Molecular Weight: 931.05 g/mol
• Exact Mass: 930.37
• IUPAC Name: (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-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)c3c(n4C(F)(F)F)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C47H53F3N8O7S/c1-8-11-35(59)56-19-16-27(22-56)43(61)55(6)39(25(2)3)42(60)53-31-21-34-52-32(23-66-34)26-14-15-33-29(20-26)36-37(46(4,5)24-65-45(63)30-13-10-18-57(54-30)44(31)62)41(64-7)38-28(12-9-17-51-38)40(36)58(33)47(48,49)50/h9,12,14-15,17,20,23,25,27,30-31,37,39,41,54H,10,13,16,18-19,21-22,24H2,1-7H3,(H,53,60)/t27-,30-,31-,37?,39-,41-/m0/s1
• InChIKey: GDOUUKJJUKQHGP-ZUMOMCDESA-N
• XLogP: 5.55
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.05
LogP ≤ 5	5.55
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-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (CID 168983783) is (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-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-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-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)c3c(n4C(F)(F)F)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is GDOUUKJJUKQHGP-ZUMOMCDESA-N. The full InChI is InChI=1S/C47H53F3N8O7S/c1-8-11-35(59)56-19-16-27(22-56)43(61)55(6)39(25(2)3)42(60)53-31-21-34-52-32(23-66-34)26-14-15-33-29(20-26)36-37(46(4,5)24-65-45(63)30-13-10-18-57(54-30)44(31)62)41(64-7)38-28(12-9-17-51-38)40(36)58(33)47(48,49)50/h9,12,14-15,17,20,23,25,27,30-31,37,39,41,54H,10,13,16,18-19,21-22,24H2,1-7H3,(H,53,60)/t27-,30-,31-,37?,39-,41-/m0/s1.

What are the key properties of (3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

(3S)-1-but-2-ynoyl-N-[(2S)-1-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 931.05 g/mol, XLogP of 5.55, 6 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-[[(10S,16S,22S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(trifluoromethyl)-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 168983783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).