3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C52H58N6O6 — CID 54473113

IUPAC3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCCc1c2[nH]c(c1C)C(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)=c1[nH]c(c(C)c1CC)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2
InChIInChI=1S/C52H58N6O6/c1-7-34-31(6)49-48(51(63)45(24-33-17-13-10-14-18-33)58-52(64)38(53)23-32-15-11-9-12-16-32)50-35(8-2)28(3)41(56-50)25-39-29(4)36(19-21-46(59)60)43(54-39)27-44-37(20-22-47(61)62)30(5)40(55-44)26-42(34)57-49/h9-18,25-27,38,45,54-57H,7-8,19-24,53H2,1-6H3,(H,58,64)(H,59,60)(H,61,62)/t38-,45-/m0/s1
InChIKeyJJTTVRALGNNOAE-AINMFIOTSA-N
MW863.07 g/mol
LogP4.26
Rot. Bonds16

About 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 54473113) has the molecular formula C52H58N6O6 and a molecular weight of 863.07 g/mol. Its IUPAC name is 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID54473113
Molecular FormulaC52H58N6O6
Molecular Weight863.07 g/mol
Exact Mass862.44
IUPAC Name3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCCc1c2[nH]c(c1C)C(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)=c1[nH]c(c(C)c1CC)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2
InChIInChI=1S/C52H58N6O6/c1-7-34-31(6)49-48(51(63)45(24-33-17-13-10-14-18-33)58-52(64)38(53)23-32-15-11-9-12-16-32)50-35(8-2)28(3)41(56-50)25-39-29(4)36(19-21-46(59)60)43(54-39)27-44-37(20-22-47(61)62)30(5)40(55-44)26-42(34)57-49/h9-18,25-27,38,45,54-57H,7-8,19-24,53H2,1-6H3,(H,58,64)(H,59,60)(H,61,62)/t38-,45-/m0/s1
InChIKeyJJTTVRALGNNOAE-AINMFIOTSA-N
XLogP4.26
TPSA209.95 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.07
LogP ≤ 54.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Analyze 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[10-[(2S)-2-amino-3-hydroxypropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54158134
(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid
CID 54506271
3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54330870
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756
3-[10-(3-aminopropanoyl)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54180451
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418166
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221

Frequently Asked Questions

What is the IUPAC name of 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 54473113) is 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is CCc1c2[nH]c(c1C)C(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)=c1[nH]c(c(C)c1CC)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2.
What is the InChIKey of 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is JJTTVRALGNNOAE-AINMFIOTSA-N. The full InChI is InChI=1S/C52H58N6O6/c1-7-34-31(6)49-48(51(63)45(24-33-17-13-10-14-18-33)58-52(64)38(53)23-32-15-11-9-12-16-32)50-35(8-2)28(3)41(56-50)25-39-29(4)36(19-21-46(59)60)43(54-39)27-44-37(20-22-47(61)62)30(5)40(55-44)26-42(34)57-49/h9-18,25-27,38,45,54-57H,7-8,19-24,53H2,1-6H3,(H,58,64)(H,59,60)(H,61,62)/t38-,45-/m0/s1.
What are the key properties of 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 863.07 g/mol, XLogP of 4.26, 16 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 54473113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).