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

C47H72N12O5 — CID 11564278

IUPACmethyl 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
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)NCCN(CCN)CCN)c(C(=O)NCCN(CCN)CCN)c3C
InChIInChI=1S/C47H72N12O5/c1-8-32-27(2)35-26-40-43(31(6)60)29(4)37(55-40)24-36-28(3)33(9-10-41(61)52-15-21-58(17-11-48)18-12-49)45(56-36)34(23-42(62)64-7)46-44(30(5)38(57-46)25-39(32)54-35)47(63)53-16-22-59(19-13-50)20-14-51/h24-28,32-33,55,57H,8-23,48-51H2,1-7H3,(H,52,61)(H,53,63)/b35-26-,36-24-,37-24-,38-25-,39-25-,40-26-,45-34-,46-34-/t27-,28+,32-,33+/m1/s1
InChIKeyLBDQFVOLYMZZDL-LYKJKWGOSA-N
MW885.17 g/mol
LogP3.10
Rot. Bonds22

About 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

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 (PubChem CID 11564278) has the molecular formula C47H72N12O5 and a molecular weight of 885.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID11564278
Molecular FormulaC47H72N12O5
Molecular Weight885.17 g/mol
Exact Mass884.57
IUPAC Namemethyl 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
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)NCCN(CCN)CCN)c(C(=O)NCCN(CCN)CCN)c3C
InChIInChI=1S/C47H72N12O5/c1-8-32-27(2)35-26-40-43(31(6)60)29(4)37(55-40)24-36-28(3)33(9-10-41(61)52-15-21-58(17-11-48)18-12-49)45(56-36)34(23-42(62)64-7)46-44(30(5)38(57-46)25-39(32)54-35)47(63)53-16-22-59(19-13-50)20-14-51/h24-28,32-33,55,57H,8-23,48-51H2,1-7H3,(H,52,61)(H,53,63)/b35-26-,36-24-,37-24-,38-25-,39-25-,40-26-,45-34-,46-34-/t27-,28+,32-,33+/m1/s1
InChIKeyLBDQFVOLYMZZDL-LYKJKWGOSA-N
XLogP3.10
TPSA269.49 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.17
LogP ≤ 53.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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
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,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
N,N-diethylethanamine;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-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 143152249
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 59688269
methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(dimethylamino)ethylcarbamoyl]-12-ethyl-3-[3-(3-hydroxypropylamino)-3-oxopropyl]-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 59688263
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 59688307
[(1S)-4-[3-[(11R,12R,21S,22S)-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]propanoylamino]-1-carboxybutyl]-trimethylazanium
CID 126700633
2-[[(7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethyl-trimethylazanium;palladium(2+)
CID 59688295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NCCN(CCN)CCN)c(C(=O)NCCN(CCN)CCN)c3C.
What is the InChIKey of 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?
The InChIKey is LBDQFVOLYMZZDL-LYKJKWGOSA-N. The full InChI is InChI=1S/C47H72N12O5/c1-8-32-27(2)35-26-40-43(31(6)60)29(4)37(55-40)24-36-28(3)33(9-10-41(61)52-15-21-58(17-11-48)18-12-49)45(56-36)34(23-42(62)64-7)46-44(30(5)38(57-46)25-39(32)54-35)47(63)53-16-22-59(19-13-50)20-14-51/h24-28,32-33,55,57H,8-23,48-51H2,1-7H3,(H,52,61)(H,53,63)/b35-26-,36-24-,37-24-,38-25-,39-25-,40-26-,45-34-,46-34-/t27-,28+,32-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 885.17 g/mol, XLogP of 3.10, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11564278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).