(3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide

C55H68N8O9 — CID 156736742

About (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide (PubChem CID 156736742) has the molecular formula C55H68N8O9 and a molecular weight of 985.20 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide
• PubChem CID: 156736742
• Molecular Formula: C55H68N8O9
• Molecular Weight: 985.20 g/mol
• Exact Mass: 984.51
• IUPAC Name: (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide
• SMILES: CCn1c2c3c4cc(ccc41)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN4CCOCC4)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncccc1-2
• InChI: InChI=1S/C55H68N8O9/c1-8-62-43-16-15-35-30-40(43)45-46(50(70-7)47-39(49(45)62)12-9-18-56-47)55(4,5)32-72-54(69)41-13-10-20-63(58-41)53(68)42(28-34-26-37(35)29-38(64)27-34)57-51(66)48(33(2)3)59(6)52(67)36-17-21-61(31-36)44(65)14-11-19-60-22-24-71-25-23-60/h9,12,15-16,18,26-27,29-30,33,36,41-42,46,48,50,58,64H,8,10,13,17,19-25,28,31-32H2,1-7H3,(H,57,66)/t36-,41-,42-,46?,48-,50-/m0/s1
• InChIKey: PPTIIRIFHHUCRU-XMRZLFKNSA-N
• XLogP: 4.65
• TPSA: 188.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.20
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide (CID 156736742) is (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide is CCn1c2c3c4cc(ccc41)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN4CCOCC4)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncccc1-2.

What is the InChIKey of (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide?

The InChIKey is PPTIIRIFHHUCRU-XMRZLFKNSA-N. The full InChI is InChI=1S/C55H68N8O9/c1-8-62-43-16-15-35-30-40(43)45-46(50(70-7)47-39(49(45)62)12-9-18-56-47)55(4,5)32-72-54(69)41-13-10-20-63(58-41)53(68)42(28-34-26-37(35)29-38(64)27-34)57-51(66)48(33(2)3)59(6)52(67)36-17-21-61(31-36)44(65)14-11-19-60-22-24-71-25-23-60/h9,12,15-16,18,26-27,29-30,33,36,41-42,46,48,50,58,64H,8,10,13,17,19-25,28,31-32H2,1-7H3,(H,57,66)/t36-,41-,42-,46?,48-,50-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide has a molecular weight of 985.20 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-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-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 156736742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).