(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid

C39H51N5O4 — CID 164944987

IUPAC(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
SMILESCCCCCCCNCC1=C(C)c2cc3nc(c(C)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C39H51N5O4/c1-8-10-11-12-13-16-40-20-28-23(5)29-17-31-22(4)27(14-15-35(45)46)37(43-31)25(7)38-36(39(47)48)24(6)32(44-38)19-33-26(9-2)21(3)30(41-33)18-34(28)42-29/h17-19,22,27,40-41,44H,8-16,20H2,1-7H3,(H,45,46)(H,47,48)/b29-17-,30-18-,31-17-,32-19-,33-19-,34-18-,37-25-,38-25-/t22-,27-/m0/s1
InChIKeyYNEDBPLHADZEDX-QGJDRDGTSA-N
MW653.87 g/mol
LogP8.74
Rot. Bonds13

About (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid

(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 164944987) has the molecular formula C39H51N5O4 and a molecular weight of 653.87 g/mol. Its IUPAC name is (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
PubChem CID164944987
Molecular FormulaC39H51N5O4
Molecular Weight653.87 g/mol
Exact Mass653.39
IUPAC Name(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
SMILESCCCCCCCNCC1=C(C)c2cc3nc(c(C)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C39H51N5O4/c1-8-10-11-12-13-16-40-20-28-23(5)29-17-31-22(4)27(14-15-35(45)46)37(43-31)25(7)38-36(39(47)48)24(6)32(44-38)19-33-26(9-2)21(3)30(41-33)18-34(28)42-29/h17-19,22,27,40-41,44H,8-16,20H2,1-7H3,(H,45,46)(H,47,48)/b29-17-,30-18-,31-17-,32-19-,33-19-,34-18-,37-25-,38-25-/t22-,27-/m0/s1
InChIKeyYNEDBPLHADZEDX-QGJDRDGTSA-N
XLogP8.74
TPSA143.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?
The IUPAC name of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid (CID 164944987) is (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid.
What is the SMILES notation for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?
The canonical SMILES for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid is CCCCCCCNCC1=C(C)c2cc3nc(c(C)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.
What is the InChIKey of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?
The InChIKey is YNEDBPLHADZEDX-QGJDRDGTSA-N. The full InChI is InChI=1S/C39H51N5O4/c1-8-10-11-12-13-16-40-20-28-23(5)29-17-31-22(4)27(14-15-35(45)46)37(43-31)25(7)38-36(39(47)48)24(6)32(44-38)19-33-26(9-2)21(3)30(41-33)18-34(28)42-29/h17-19,22,27,40-41,44H,8-16,20H2,1-7H3,(H,45,46)(H,47,48)/b29-17-,30-18-,31-17-,32-19-,33-19-,34-18-,37-25-,38-25-/t22-,27-/m0/s1.
What are the key properties of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?
(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 653.87 g/mol, XLogP of 8.74, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 164944987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).