[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C37H49N5O11 — CID 90167474

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 90167474) has the molecular formula C37H49N5O11 and a molecular weight of 739.82 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 90167474
• Molecular Formula: C37H49N5O11
• Molecular Weight: 739.82 g/mol
• Exact Mass: 739.34
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCNC(=O)CCCN3C(=O)C=CC3=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C37H49N5O11/c1-20-15-24-32(40-19-39-29(44)11-8-14-42-30(45)12-13-31(42)46)26(43)18-25(34(24)48)41-36(49)21(2)9-7-10-27(51-5)35(53-37(38)50)23(4)17-22(3)33(47)28(16-20)52-6/h7,9-10,12-13,17-18,20,22,27-28,33,35,40,47H,8,11,14-16,19H2,1-6H3,(H2,38,50)(H,39,44)(H,41,49)/b10-7-,21-9+,23-17+/t20-,22+,27+,28+,33-,35+/m1/s1
• InChIKey: HUNGNSVSFMYSIW-HSGWDKPBSA-N
• XLogP: 1.13
• TPSA: 232.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.82
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 90167474) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCNC(=O)CCCN3C(=O)C=CC3=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is HUNGNSVSFMYSIW-HSGWDKPBSA-N. The full InChI is InChI=1S/C37H49N5O11/c1-20-15-24-32(40-19-39-29(44)11-8-14-42-30(45)12-13-31(42)46)26(43)18-25(34(24)48)41-36(49)21(2)9-7-10-27(51-5)35(53-37(38)50)23(4)17-22(3)33(47)28(16-20)52-6/h7,9-10,12-13,17-18,20,22,27-28,33,35,40,47H,8,11,14-16,19H2,1-6H3,(H2,38,50)(H,39,44)(H,41,49)/b10-7-,21-9+,23-17+/t20-,22+,27+,28+,33-,35+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 739.82 g/mol, XLogP of 1.13, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 90167474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).