dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

C40H48N6O7 — CID 164614026

IUPACdimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)NCCCCC(=O)NO)[C@@H]3C
InChIInChI=1S/C40H48N6O7/c1-9-24-20(3)27-17-29-22(5)26(14-15-33(47)41-16-12-11-13-34(48)46-51)37(44-29)36(40(50)53-8)38-35(39(49)52-7)23(6)30(45-38)19-32-25(10-2)21(4)28(43-32)18-31(24)42-27/h9,17-19,22,26,42-43,51H,1,10-16H2,2-8H3,(H,41,47)(H,46,48)/b27-17-,28-18-,29-17-,30-19-,31-18-,32-19-,37-36+,38-36+/t22-,26-/m0/s1
InChIKeyHWHRDNILJBVMKI-JTGKHUTCSA-N
MW724.86 g/mol
LogP6.49
Rot. Bonds12

About dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164614026) has the molecular formula C40H48N6O7 and a molecular weight of 724.86 g/mol. Its IUPAC name is dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164614026
Molecular FormulaC40H48N6O7
Molecular Weight724.86 g/mol
Exact Mass724.36
IUPAC Namedimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)NCCCCC(=O)NO)[C@@H]3C
InChIInChI=1S/C40H48N6O7/c1-9-24-20(3)27-17-29-22(5)26(14-15-33(47)41-16-12-11-13-34(48)46-51)37(44-29)36(40(50)53-8)38-35(39(49)52-7)23(6)30(45-38)19-32-25(10-2)21(4)28(43-32)18-31(24)42-27/h9,17-19,22,26,42-43,51H,1,10-16H2,2-8H3,(H,41,47)(H,46,48)/b27-17-,28-18-,29-17-,30-19-,31-18-,32-19-,37-36+,38-36+/t22-,26-/m0/s1
InChIKeyHWHRDNILJBVMKI-JTGKHUTCSA-N
XLogP6.49
TPSA188.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The IUPAC name of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164614026) is dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate.
What is the SMILES notation for dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The canonical SMILES for dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)NCCCCC(=O)NO)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is HWHRDNILJBVMKI-JTGKHUTCSA-N. The full InChI is InChI=1S/C40H48N6O7/c1-9-24-20(3)27-17-29-22(5)26(14-15-33(47)41-16-12-11-13-34(48)46-51)37(44-29)36(40(50)53-8)38-35(39(49)52-7)23(6)30(45-38)19-32-25(10-2)21(4)28(43-32)18-31(24)42-27/h9,17-19,22,26,42-43,51H,1,10-16H2,2-8H3,(H,41,47)(H,46,48)/b27-17-,28-18-,29-17-,30-19-,31-18-,32-19-,37-36+,38-36+/t22-,26-/m0/s1.
What are the key properties of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate has a molecular weight of 724.86 g/mol, XLogP of 6.49, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is sourced from PubChem (CID 164614026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).