dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

C48H49N7O6 — CID 164611754

IUPACdimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-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)Nc1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C
InChIInChI=1S/C48H49N7O6/c1-9-30-24(3)35-21-37-26(5)32(19-20-41(56)50-29-17-15-28(16-18-29)46(57)55-34-14-12-11-13-33(34)49)44(53-37)43(48(59)61-8)45-42(47(58)60-7)27(6)38(54-45)23-40-31(10-2)25(4)36(52-40)22-39(30)51-35/h9,11-18,21-23,26,32,51-52H,1,10,19-20,49H2,2-8H3,(H,50,56)(H,55,57)/b35-21-,36-22-,37-21-,38-23-,39-22-,40-23-,44-43+,45-43+/t26-,32-/m0/s1
InChIKeyYVPZHBSGSTZKKE-UAAHIHKDSA-N
MW819.96 g/mol
LogP9.17
Rot. Bonds10

About dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164611754) has the molecular formula C48H49N7O6 and a molecular weight of 819.96 g/mol. Its IUPAC name is dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164611754
Molecular FormulaC48H49N7O6
Molecular Weight819.96 g/mol
Exact Mass819.37
IUPAC Namedimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-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)Nc1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C
InChIInChI=1S/C48H49N7O6/c1-9-30-24(3)35-21-37-26(5)32(19-20-41(56)50-29-17-15-28(16-18-29)46(57)55-34-14-12-11-13-33(34)49)44(53-37)43(48(59)61-8)45-42(47(58)60-7)27(6)38(54-45)23-40-31(10-2)25(4)36(52-40)22-39(30)51-35/h9,11-18,21-23,26,32,51-52H,1,10,19-20,49H2,2-8H3,(H,50,56)(H,55,57)/b35-21-,36-22-,37-21-,38-23-,39-22-,40-23-,44-43+,45-43+/t26-,32-/m0/s1
InChIKeyYVPZHBSGSTZKKE-UAAHIHKDSA-N
XLogP9.17
TPSA194.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 59.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-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)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The IUPAC name of dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164611754) is dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate.
What is the SMILES notation for dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The canonical SMILES for dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-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)Nc1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is YVPZHBSGSTZKKE-UAAHIHKDSA-N. The full InChI is InChI=1S/C48H49N7O6/c1-9-30-24(3)35-21-37-26(5)32(19-20-41(56)50-29-17-15-28(16-18-29)46(57)55-34-14-12-11-13-33(34)49)44(53-37)43(48(59)61-8)45-42(47(58)60-7)27(6)38(54-45)23-40-31(10-2)25(4)36(52-40)22-39(30)51-35/h9,11-18,21-23,26,32,51-52H,1,10,19-20,49H2,2-8H3,(H,50,56)(H,55,57)/b35-21-,36-22-,37-21-,38-23-,39-22-,40-23-,44-43+,45-43+/t26-,32-/m0/s1.
What are the key properties of dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate has a molecular weight of 819.96 g/mol, XLogP of 9.17, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is sourced from PubChem (CID 164611754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).