3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

C35H41N5O5 — CID 138403206

About 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid (PubChem CID 138403206) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
• PubChem CID: 138403206
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]c(c(C)c4=C(O)[C@@H]3C(=O)OCN)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)O)[C@@H]1C
• InChI: InChI=1S/C35H41N5O5/c1-7-19-15(3)22-11-24-17(5)21(9-10-28(41)42)32(39-24)30-31(35(44)45-14-36)34(43)29-18(6)25(40-33(29)30)13-27-20(8-2)16(4)23(38-27)12-26(19)37-22/h7,11-13,17,21,31-32,37-40,43H,1,8-10,14,36H2,2-6H3,(H,41,42)/b23-12-,24-11-,27-13-/t17-,21-,31+,32?/m0/s1
• InChIKey: FBBQGHNHYHGXGE-QSSPMJRTSA-N
• XLogP: 1.81
• TPSA: 169.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The IUPAC name of 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid (CID 138403206) is 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The canonical SMILES for 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid is C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]c(c(C)c4=C(O)[C@@H]3C(=O)OCN)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)O)[C@@H]1C.

What is the InChIKey of 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The InChIKey is FBBQGHNHYHGXGE-QSSPMJRTSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-7-19-15(3)22-11-24-17(5)21(9-10-28(41)42)32(39-24)30-31(35(44)45-14-36)34(43)29-18(6)25(40-33(29)30)13-27-20(8-2)16(4)23(38-27)12-26(19)37-22/h7,11-13,17,21,31-32,37-40,43H,1,8-10,14,36H2,2-6H3,(H,41,42)/b23-12-,24-11-,27-13-/t17-,21-,31+,32?/m0/s1.

What are the key properties of 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid has a molecular weight of 611.74 g/mol, XLogP of 1.81, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,9Z,13Z,19Z,21S,22S)-3-(aminomethoxycarbonyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 138403206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).