3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid

C35H38N4O5 — CID 139031687

About 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid

3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid (PubChem CID 139031687) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid
• PubChem CID: 139031687
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)[C@H]6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C
• InChI: InChI=1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,16-17,20-21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t16-,17+,20-,21+,31-/m1/s1
• InChIKey: YVHBQBUDTDFZNL-RWGIYIOXSA-N
• XLogP: 7.08
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid?

The IUPAC name of 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid (CID 139031687) is 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid?

The canonical SMILES for 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid is C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)[C@H]6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C.

What is the InChIKey of 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid?

The InChIKey is YVHBQBUDTDFZNL-RWGIYIOXSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,16-17,20-21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t16-,17+,20-,21+,31-/m1/s1.

What are the key properties of 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid?

3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,11R,12R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 139031687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).