3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid

C36H42N4O7 — CID 101405982

IUPAC3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid
SMILESCC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)OC)c3C
InChIInChI=1S/C36H42N4O7/c1-9-21-16(2)24-15-29-32(20(6)41)18(4)26(38-29)13-25-17(3)22(10-11-30(42)43)34(39-25)23(12-31(44)46-7)35-33(36(45)47-8)19(5)27(40-35)14-28(21)37-24/h13-17,21-22,38,40H,9-12H2,1-8H3,(H,42,43)/b24-15-,25-13-,26-13-,27-14-,28-14-,29-15-,34-23-,35-23-/t16-,17+,21-,22+/m1/s1
InChIKeyYNPLRPMQWMUWCK-BRUGMBFPSA-N
MW642.75 g/mol
LogP6.69
Rot. Bonds8

About 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid

3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid (PubChem CID 101405982) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid
PubChem CID101405982
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Name3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid
SMILESCC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)OC)c3C
InChIInChI=1S/C36H42N4O7/c1-9-21-16(2)24-15-29-32(20(6)41)18(4)26(38-29)13-25-17(3)22(10-11-30(42)43)34(39-25)23(12-31(44)46-7)35-33(36(45)47-8)19(5)27(40-35)14-28(21)37-24/h13-17,21-22,38,40H,9-12H2,1-8H3,(H,42,43)/b24-15-,25-13-,26-13-,27-14-,28-14-,29-15-,34-23-,35-23-/t16-,17+,21-,22+/m1/s1
InChIKeyYNPLRPMQWMUWCK-BRUGMBFPSA-N
XLogP6.69
TPSA164.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate
CID 11563892
3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)
CID 11629292
methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 143152250
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-3-oxopropyl]-7-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 11564278
3-(16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl)propanoic acid
CID 20872916
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 11665185
3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
CID 135926568
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 11643686
3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
CID 135566444
methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
CID 59821430
(4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
CID 11343463
bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)
CID 165090046

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid (CID 101405982) is 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid is CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)OC)c3C.
What is the InChIKey of 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid?
The InChIKey is YNPLRPMQWMUWCK-BRUGMBFPSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-9-21-16(2)24-15-29-32(20(6)41)18(4)26(38-29)13-25-17(3)22(10-11-30(42)43)34(39-25)23(12-31(44)46-7)35-33(36(45)47-8)19(5)27(40-35)14-28(21)37-24/h13-17,21-22,38,40H,9-12H2,1-8H3,(H,42,43)/b24-15-,25-13-,26-13-,27-14-,28-14-,29-15-,34-23-,35-23-/t16-,17+,21-,22+/m1/s1.
What are the key properties of 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid?
3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid has a molecular weight of 642.75 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 101405982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).