methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C44H58N8O6 — CID 56647346

IUPACmethyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCNC(=O)[C@@H](N)CCCCN)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C44H58N8O6/c1-9-27-23(3)32-20-34-25(5)29(14-15-38(53)57-7)41(51-34)30(19-39(54)58-8)42-40(44(56)48-18-17-47-43(55)31(46)13-11-12-16-45)26(6)35(52-42)22-37-28(10-2)24(4)33(50-37)21-36(27)49-32/h9,20-22,25,29,31,49-50H,1,10-19,45-46H2,2-8H3,(H,47,55)(H,48,56)/b32-20-,33-21-,34-20-,35-22-,36-21-,37-22-,41-30-,42-30-/t25-,29-,31-/m0/s1
InChIKeyHBXLYSNXPNDPSM-CZHFURDUSA-N
MW795.00 g/mol
LogP5.31
Rot. Bonds16

About methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 56647346) has the molecular formula C44H58N8O6 and a molecular weight of 795.00 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
PubChem CID56647346
Molecular FormulaC44H58N8O6
Molecular Weight795.00 g/mol
Exact Mass794.45
IUPAC Namemethyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCNC(=O)[C@@H](N)CCCCN)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C44H58N8O6/c1-9-27-23(3)32-20-34-25(5)29(14-15-38(53)57-7)41(51-34)30(19-39(54)58-8)42-40(44(56)48-18-17-47-43(55)31(46)13-11-12-16-45)26(6)35(52-42)22-37-28(10-2)24(4)33(50-37)21-36(27)49-32/h9,20-22,25,29,31,49-50H,1,10-19,45-46H2,2-8H3,(H,47,55)(H,48,56)/b32-20-,33-21-,34-20-,35-22-,36-21-,37-22-,41-30-,42-30-/t25-,29-,31-/m0/s1
InChIKeyHBXLYSNXPNDPSM-CZHFURDUSA-N
XLogP5.31
TPSA220.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 55.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 56647346) is methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCNC(=O)[C@@H](N)CCCCN)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is HBXLYSNXPNDPSM-CZHFURDUSA-N. The full InChI is InChI=1S/C44H58N8O6/c1-9-27-23(3)32-20-34-25(5)29(14-15-38(53)57-7)41(51-34)30(19-39(54)58-8)42-40(44(56)48-18-17-47-43(55)31(46)13-11-12-16-45)26(6)35(52-42)22-37-28(10-2)24(4)33(50-37)21-36(27)49-32/h9,20-22,25,29,31,49-50H,1,10-19,45-46H2,2-8H3,(H,47,55)(H,48,56)/b32-20-,33-21-,34-20-,35-22-,36-21-,37-22-,41-30-,42-30-/t25-,29-,31-/m0/s1.
What are the key properties of methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 795.00 g/mol, XLogP of 5.31, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 56647346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).