(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

C53H66N8O8 — CID 168983238

About (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 168983238) has the molecular formula C53H66N8O8 and a molecular weight of 943.16 g/mol. Its IUPAC name is (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 168983238
• Molecular Formula: C53H66N8O8
• Molecular Weight: 943.16 g/mol
• Exact Mass: 942.50
• IUPAC Name: (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
• SMILES: CCn1c2c3c4cc(ccc41)-c1cc(O)cc(c1)CC(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ccncc1-2
• InChI: InChI=1S/C53H66N8O8/c1-10-60-42-16-15-33-27-38(42)44-45(48(68-9)37-17-19-54-28-39(37)47(44)60)53(4,5)30-69-52(67)40-13-11-21-61(56-40)51(66)41(25-32-23-35(33)26-36(62)24-32)55-49(64)46(31(2)3)58(8)50(65)34-18-22-59(29-34)43(63)14-12-20-57(6)7/h15-17,19,23-24,26-28,31,34,40-41,45-46,48,56,62H,10-11,13,18,20-22,25,29-30H2,1-9H3,(H,55,64)/t34-,40-,41?,45?,46-,48+/m0/s1
• InChIKey: CEFNAMOPNVDPTD-XGPCDOOISA-N
• XLogP: 4.88
• TPSA: 178.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.16
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
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-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (CID 168983238) is (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is CCn1c2c3c4cc(ccc41)-c1cc(O)cc(c1)CC(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ccncc1-2.

What is the InChIKey of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is CEFNAMOPNVDPTD-XGPCDOOISA-N. The full InChI is InChI=1S/C53H66N8O8/c1-10-60-42-16-15-33-27-38(42)44-45(48(68-9)37-17-19-54-28-39(37)47(44)60)53(4,5)30-69-52(67)40-13-11-21-61(56-40)51(66)41(25-32-23-35(33)26-36(62)24-32)55-49(64)46(31(2)3)58(8)50(65)34-18-22-59(29-34)43(63)14-12-20-57(6)7/h15-17,19,23-24,26-28,31,34,40-41,45-46,48,56,62H,10-11,13,18,20-22,25,29-30H2,1-9H3,(H,55,64)/t34-,40-,41?,45?,46-,48+/m0/s1.

What are the key properties of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 943.16 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(10S,16S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-6,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 168983238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).