3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C56H60N8O6 — CID 54043768

IUPAC3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](N)Cc1c[nH]c3ccccc13)=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/C56H60N8O6/c1-7-34-31(6)53-52(55(69)49(22-33-27-59-42-16-12-10-14-39(33)42)64-56(70)40(57)21-32-26-58-41-15-11-9-13-38(32)41)54-35(8-2)28(3)45(62-54)23-43-29(4)36(17-19-50(65)66)47(60-43)25-48-37(18-20-51(67)68)30(5)44(61-48)24-46(34)63-53/h9-16,23-27,40,49,58-63H,7-8,17-22,57H2,1-6H3,(H,64,70)(H,65,66)(H,67,68)/t40-,49-/m0/s1
InChIKeyRZGFRXAUWGVNFU-GBRCMEECSA-N
MW941.15 g/mol
LogP5.22
Rot. Bonds16

About 3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 54043768) has the molecular formula C56H60N8O6 and a molecular weight of 941.15 g/mol. Its IUPAC name is 3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID54043768
Molecular FormulaC56H60N8O6
Molecular Weight941.15 g/mol
Exact Mass940.46
IUPAC Name3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](N)Cc1c[nH]c3ccccc13)=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/C56H60N8O6/c1-7-34-31(6)53-52(55(69)49(22-33-27-59-42-16-12-10-14-39(33)42)64-56(70)40(57)21-32-26-58-41-15-11-9-13-38(32)41)54-35(8-2)28(3)45(62-54)23-43-29(4)36(17-19-50(65)66)47(60-43)25-48-37(18-20-51(67)68)30(5)44(61-48)24-46(34)63-53/h9-16,23-27,40,49,58-63H,7-8,17-22,57H2,1-6H3,(H,64,70)(H,65,66)(H,67,68)/t40-,49-/m0/s1
InChIKeyRZGFRXAUWGVNFU-GBRCMEECSA-N
XLogP5.22
TPSA241.53 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.15
LogP ≤ 55.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 105

Analyze 3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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

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Trp-Trp-Trp
CID 44398561
Pyroglutamylasparaginyltryptophan
CID 446808
l-Pyroglutamyl-l-glutaminyl-l-tryptophan
CID 446809
Pyroglutamyllysyltryptophan
CID 446810
2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 318292

Frequently Asked Questions

What is the IUPAC name of 3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 54043768) is 3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](N)Cc1c[nH]c3ccccc13)=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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is RZGFRXAUWGVNFU-GBRCMEECSA-N. The full InChI is InChI=1S/C56H60N8O6/c1-7-34-31(6)53-52(55(69)49(22-33-27-59-42-16-12-10-14-39(33)42)64-56(70)40(57)21-32-26-58-41-15-11-9-13-38(32)41)54-35(8-2)28(3)45(62-54)23-43-29(4)36(17-19-50(65)66)47(60-43)25-48-37(18-20-51(67)68)30(5)44(61-48)24-46(34)63-53/h9-16,23-27,40,49,58-63H,7-8,17-22,57H2,1-6H3,(H,64,70)(H,65,66)(H,67,68)/t40-,49-/m0/s1.
What are the key properties of 3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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 941.15 g/mol, XLogP of 5.22, 16 rotatable bonds, 10 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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-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 54043768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).