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

C50H51N7O6 — CID 164620036

IUPACdimethyl (17S,18S)-18-[3-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-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)N/C=C/c1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C
InChIInChI=1S/C50H51N7O6/c1-9-32-26(3)37-23-39-28(5)34(19-20-43(58)52-22-21-30-15-17-31(18-16-30)48(59)57-36-14-12-11-13-35(36)51)46(55-39)45(50(61)63-8)47-44(49(60)62-7)29(6)40(56-47)25-42-33(10-2)27(4)38(54-42)24-41(32)53-37/h9,11-18,21-25,28,34,53-54H,1,10,19-20,51H2,2-8H3,(H,52,58)(H,57,59)/b22-21+,37-23-,38-24-,39-23-,40-25-,41-24-,42-25-,46-45+,47-45+/t28-,34-/m0/s1
InChIKeyIBUAJLQTANXPFS-IOPNEODYSA-N
MW846.00 g/mol
LogP9.32
Rot. Bonds11

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

dimethyl (17S,18S)-18-[3-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164620036) has the molecular formula C50H51N7O6 and a molecular weight of 846.00 g/mol. Its IUPAC name is dimethyl (17S,18S)-18-[3-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-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-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164620036
Molecular FormulaC50H51N7O6
Molecular Weight846.00 g/mol
Exact Mass845.39
IUPAC Namedimethyl (17S,18S)-18-[3-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-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)N/C=C/c1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C
InChIInChI=1S/C50H51N7O6/c1-9-32-26(3)37-23-39-28(5)34(19-20-43(58)52-22-21-30-15-17-31(18-16-30)48(59)57-36-14-12-11-13-35(36)51)46(55-39)45(50(61)63-8)47-44(49(60)62-7)29(6)40(56-47)25-42-33(10-2)27(4)38(54-42)24-41(32)53-37/h9,11-18,21-25,28,34,53-54H,1,10,19-20,51H2,2-8H3,(H,52,58)(H,57,59)/b22-21+,37-23-,38-24-,39-23-,40-25-,41-24-,42-25-,46-45+,47-45+/t28-,34-/m0/s1
InChIKeyIBUAJLQTANXPFS-IOPNEODYSA-N
XLogP9.32
TPSA194.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.00
LogP ≤ 59.32
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-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-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-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-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-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164620036) is dimethyl (17S,18S)-18-[3-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-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-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-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-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-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)N/C=C/c1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-18-[3-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is IBUAJLQTANXPFS-IOPNEODYSA-N. The full InChI is InChI=1S/C50H51N7O6/c1-9-32-26(3)37-23-39-28(5)34(19-20-43(58)52-22-21-30-15-17-31(18-16-30)48(59)57-36-14-12-11-13-35(36)51)46(55-39)45(50(61)63-8)47-44(49(60)62-7)29(6)40(56-47)25-42-33(10-2)27(4)38(54-42)24-41(32)53-37/h9,11-18,21-25,28,34,53-54H,1,10,19-20,51H2,2-8H3,(H,52,58)(H,57,59)/b22-21+,37-23-,38-24-,39-23-,40-25-,41-24-,42-25-,46-45+,47-45+/t28-,34-/m0/s1.
What are the key properties of dimethyl (17S,18S)-18-[3-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
dimethyl (17S,18S)-18-[3-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate has a molecular weight of 846.00 g/mol, XLogP of 9.32, 11 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-[[(E)-2-[4-[(2-aminophenyl)carbamoyl]phenyl]ethenyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is sourced from PubChem (CID 164620036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).