methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

C40H42N6O5 — CID 164627190

IUPACmethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)Nc1ccc(C(=O)NO)cc1)[C@@H]3C
InChIInChI=1S/C40H42N6O5/c1-8-26-20(3)29-16-30-22(5)28(14-15-37(47)41-25-12-10-24(11-13-25)39(48)46-50)35(44-30)19-36-38(40(49)51-7)23(6)32(45-36)18-34-27(9-2)21(4)31(43-34)17-33(26)42-29/h8,10-13,16-19,22,28,42-43,50H,1,9,14-15H2,2-7H3,(H,41,47)(H,46,48)/b29-16-,30-16-,31-17-,32-18-,33-17-,34-18-,35-19-,36-19-/t22-,28-/m0/s1
InChIKeyNERDYXILATYFDG-RTQJYEKJSA-N
MW686.81 g/mol
LogP7.67
Rot. Bonds8

About methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 164627190) has the molecular formula C40H42N6O5 and a molecular weight of 686.81 g/mol. Its IUPAC name is methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
PubChem CID164627190
Molecular FormulaC40H42N6O5
Molecular Weight686.81 g/mol
Exact Mass686.32
IUPAC Namemethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)Nc1ccc(C(=O)NO)cc1)[C@@H]3C
InChIInChI=1S/C40H42N6O5/c1-8-26-20(3)29-16-30-22(5)28(14-15-37(47)41-25-12-10-24(11-13-25)39(48)46-50)35(44-30)19-36-38(40(49)51-7)23(6)32(45-36)18-34-27(9-2)21(4)31(43-34)17-33(26)42-29/h8,10-13,16-19,22,28,42-43,50H,1,9,14-15H2,2-7H3,(H,41,47)(H,46,48)/b29-16-,30-16-,31-17-,32-18-,33-17-,34-18-,35-19-,36-19-/t22-,28-/m0/s1
InChIKeyNERDYXILATYFDG-RTQJYEKJSA-N
XLogP7.67
TPSA162.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 57.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (CID 164627190) is methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)Nc1ccc(C(=O)NO)cc1)[C@@H]3C.
What is the InChIKey of methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The InChIKey is NERDYXILATYFDG-RTQJYEKJSA-N. The full InChI is InChI=1S/C40H42N6O5/c1-8-26-20(3)29-16-30-22(5)28(14-15-37(47)41-25-12-10-24(11-13-25)39(48)46-50)35(44-30)19-36-38(40(49)51-7)23(6)32(45-36)18-34-27(9-2)21(4)31(43-34)17-33(26)42-29/h8,10-13,16-19,22,28,42-43,50H,1,9,14-15H2,2-7H3,(H,41,47)(H,46,48)/b29-16-,30-16-,31-17-,32-18-,33-17-,34-18-,35-19-,36-19-/t22-,28-/m0/s1.
What are the key properties of methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 686.81 g/mol, XLogP of 7.67, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[4-(hydroxycarbamoyl)anilino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 164627190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).