3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid

C35H40N4O5 — CID 163693596

IUPAC3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid
SMILESC=Cc1c(C)c2[nH]c1=CC1NC(=CC3=NC4C(=C3C)C(O)C(CC(=O)O)/C4=C3/N=C(C=2)C(C)C3CCC(=O)O)C(CC)=C1C
InChIInChI=1S/C35H40N4O5/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(40)41)33(38-25)32-22(11-30(42)43)35(44)31-18(6)26(39-34(31)32)14-28-20(8-2)16(4)24(37-28)13-27(19)36-23/h7,12-14,17,21-22,24,34-37,44H,1,8-11H2,2-6H3,(H,40,41)(H,42,43)/b23-12?,27-13?,28-14?,33-32-
InChIKeyWZXOVYWXALAPLJ-QZHCQKECSA-N
MW596.73 g/mol
LogP3.55
Rot. Bonds7

About 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid

3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid (PubChem CID 163693596) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid
PubChem CID163693596
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Name3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid
SMILESC=Cc1c(C)c2[nH]c1=CC1NC(=CC3=NC4C(=C3C)C(O)C(CC(=O)O)/C4=C3/N=C(C=2)C(C)C3CCC(=O)O)C(CC)=C1C
InChIInChI=1S/C35H40N4O5/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(40)41)33(38-25)32-22(11-30(42)43)35(44)31-18(6)26(39-34(31)32)14-28-20(8-2)16(4)24(37-28)13-27(19)36-23/h7,12-14,17,21-22,24,34-37,44H,1,8-11H2,2-6H3,(H,40,41)(H,42,43)/b23-12?,27-13?,28-14?,33-32-
InChIKeyWZXOVYWXALAPLJ-QZHCQKECSA-N
XLogP3.55
TPSA147.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid with MolForge

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Related Compounds

CID 68024562
CID 68024562
CID 159829934
CID 159829934
CID 173381783
CID 173381783

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid?
The IUPAC name of 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid (CID 163693596) is 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid.
What is the SMILES notation for 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid?
The canonical SMILES for 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid is C=Cc1c(C)c2[nH]c1=CC1NC(=CC3=NC4C(=C3C)C(O)C(CC(=O)O)/C4=C3/N=C(C=2)C(C)C3CCC(=O)O)C(CC)=C1C.
What is the InChIKey of 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid?
The InChIKey is WZXOVYWXALAPLJ-QZHCQKECSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(40)41)33(38-25)32-22(11-30(42)43)35(44)31-18(6)26(39-34(31)32)14-28-20(8-2)16(4)24(37-28)13-27(19)36-23/h7,12-14,17,21-22,24,34-37,44H,1,8-11H2,2-6H3,(H,40,41)(H,42,43)/b23-12?,27-13?,28-14?,33-32-.
What are the key properties of 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid?
3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid has a molecular weight of 596.73 g/mol, XLogP of 3.55, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-3-(carboxymethyl)-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-1,5(26),7,9,11,14,16,18,20(23)-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 163693596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).