methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C42H57N5O6 — CID 174108947

About methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 174108947) has the molecular formula C42H57N5O6 and a molecular weight of 727.95 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 174108947
• Molecular Formula: C42H57N5O6
• Molecular Weight: 727.95 g/mol
• Exact Mass: 727.43
• IUPAC Name: methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)N(C)CCOCCOCCOC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3CC
• InChI: InChI=1S/C42H57N5O6/c1-11-29-24(3)32-21-34-26(5)31(13-14-38(48)51-10)40(45-34)28(7)41-39(42(49)47(8)15-16-52-19-20-53-18-17-50-9)27(6)35(46-41)23-37-30(12-2)25(4)33(44-37)22-36(29)43-32/h21-23,26,31,43-44H,11-20H2,1-10H3/b32-21-,33-22-,34-21-,35-23-,36-22-,37-23-,40-28-,41-28-/t26-,31-/m0/s1
• InChIKey: RGUCPDUGBWWMFB-AKTLISOUSA-N
• XLogP: 7.27
• TPSA: 131.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.95
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 174108947) is methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)N(C)CCOCCOCCOC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3CC.

What is the InChIKey of methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is RGUCPDUGBWWMFB-AKTLISOUSA-N. The full InChI is InChI=1S/C42H57N5O6/c1-11-29-24(3)32-21-34-26(5)31(13-14-38(48)51-10)40(45-34)28(7)41-39(42(49)47(8)15-16-52-19-20-53-18-17-50-9)27(6)35(46-41)23-37-30(12-2)25(4)33(44-37)22-36(29)43-32/h21-23,26,31,43-44H,11-20H2,1-10H3/b32-21-,33-22-,34-21-,35-23-,36-22-,37-23-,40-28-,41-28-/t26-,31-/m0/s1.

What are the key properties of methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 727.95 g/mol, XLogP of 7.27, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 174108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).