3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid

C35H40N4O5 — CID 172994041

IUPAC3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid
SMILESC=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)C1=C3NC(Cc4[nH]c(c(C)c4CC)C2)C(C)=C3C(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C35H40N4O5/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/h8,25,31,36-39H,1,9-14H2,2-7H3,(H,40,41)/t25?,31-/m1/s1
InChIKeyYWYQRXFRQDXMGF-LDCRUHPQSA-N
MW596.73 g/mol
LogP4.93
Rot. Bonds6

About 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid

3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid (PubChem CID 172994041) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid
PubChem CID172994041
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Name3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid
SMILESC=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)C1=C3NC(Cc4[nH]c(c(C)c4CC)C2)C(C)=C3C(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C35H40N4O5/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/h8,25,31,36-39H,1,9-14H2,2-7H3,(H,40,41)/t25?,31-/m1/s1
InChIKeyYWYQRXFRQDXMGF-LDCRUHPQSA-N
XLogP4.93
TPSA140.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid?
The IUPAC name of 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid (CID 172994041) is 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid is C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)C1=C3NC(Cc4[nH]c(c(C)c4CC)C2)C(C)=C3C(=O)[C@@H]1C(=O)OC.
What is the InChIKey of 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid?
The InChIKey is YWYQRXFRQDXMGF-LDCRUHPQSA-N. The full InChI is InChI=1S/C35H40N4O5/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/h8,25,31,36-39H,1,9-14H2,2-7H3,(H,40,41)/t25?,31-/m1/s1.
What are the key properties of 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid?
3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid has a molecular weight of 596.73 g/mol, XLogP of 4.93, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-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(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid is sourced from PubChem (CID 172994041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).