methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate

C34H41N5O3 — CID 166593787

About methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate

methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate (PubChem CID 166593787) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 166593787
• Molecular Formula: C34H41N5O3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.32
• IUPAC Name: methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC([C@@H](CC)[C@@H]1C)[C@@]1(N)c3[nH]c(c(C)c3C(=O)[C@@H]1C(=O)OC)/C=c1\[nH]/c(c(C)c1CC)=C\2
• InChI: InChI=1S/C34H41N5O3/c1-9-19-15(4)22-12-24-17(6)21(11-3)31(38-24)34(35)29(33(41)42-8)30(40)28-18(7)25(39-32(28)34)14-27-20(10-2)16(5)23(37-27)13-26(19)36-22/h9,12-14,17,21,29,31,36-39H,1,10-11,35H2,2-8H3/b23-13-,24-12-,27-14-/t17-,21-,29+,31?,34+/m0/s1
• InChIKey: DEHCDAZQFFNRDR-YOZCKRCUSA-N
• XLogP: 3.59
• TPSA: 128.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate (CID 166593787) is methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\NC([C@@H](CC)[C@@H]1C)[C@@]1(N)c3[nH]c(c(C)c3C(=O)[C@@H]1C(=O)OC)/C=c1\[nH]/c(c(C)c1CC)=C\2.

What is the InChIKey of methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate?

The InChIKey is DEHCDAZQFFNRDR-YOZCKRCUSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-9-19-15(4)22-12-24-17(6)21(11-3)31(38-24)34(35)29(33(41)42-8)30(40)28-18(7)25(39-32(28)34)14-27-20(10-2)16(5)23(37-27)13-26(19)36-22/h9,12-14,17,21,29,31,36-39H,1,10-11,35H2,2-8H3/b23-13-,24-12-,27-14-/t17-,21-,29+,31?,34+/m0/s1.

What are the key properties of methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate?

methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 3.59, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,9Z,13Z,19Z,21S,22S)-2-amino-16-ethenyl-11,22-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 166593787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).