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

C52H52N8O6 — CID 54255957

IUPAC3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCc1cc2[nH]c1C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=c1cc(C)c([nH]1)=C2C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C52H52N8O6/c1-26-18-45-49(51(65)46(20-31-25-55-39-12-8-6-10-36(31)39)60-52(66)37(53)19-30-24-54-38-11-7-5-9-35(30)38)50-27(2)17-32(56-50)21-41-28(3)33(13-15-47(61)62)43(58-41)23-44-34(14-16-48(63)64)29(4)42(59-44)22-40(26)57-45/h5-12,17-18,21-25,37,46,54-59H,13-16,19-20,53H2,1-4H3,(H,60,66)(H,61,62)(H,63,64)/t37-,46-/m0/s1
InChIKeyNLCNRXQJFOMMES-QSPGDECHSA-N
MW885.04 g/mol
LogP4.10
Rot. Bonds14

About 3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-3,7,12,17-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)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 54255957) has the molecular formula C52H52N8O6 and a molecular weight of 885.04 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)-3,7,12,17-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)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID54255957
Molecular FormulaC52H52N8O6
Molecular Weight885.04 g/mol
Exact Mass884.40
IUPAC Name3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCc1cc2[nH]c1C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=c1cc(C)c([nH]1)=C2C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C52H52N8O6/c1-26-18-45-49(51(65)46(20-31-25-55-39-12-8-6-10-36(31)39)60-52(66)37(53)19-30-24-54-38-11-7-5-9-35(30)38)50-27(2)17-32(56-50)21-41-28(3)33(13-15-47(61)62)43(58-41)23-44-34(14-16-48(63)64)29(4)42(59-44)22-40(26)57-45/h5-12,17-18,21-25,37,46,54-59H,13-16,19-20,53H2,1-4H3,(H,60,66)(H,61,62)(H,63,64)/t37-,46-/m0/s1
InChIKeyNLCNRXQJFOMMES-QSPGDECHSA-N
XLogP4.10
TPSA241.53 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.04
LogP ≤ 54.10
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)-3,7,12,17-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
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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)-3,7,12,17-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)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 54255957) is 3-[10-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-18-(2-carboxyethyl)-3,7,12,17-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)-3,7,12,17-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)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is Cc1cc2[nH]c1C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=c1cc(C)c([nH]1)=C2C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
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)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is NLCNRXQJFOMMES-QSPGDECHSA-N. The full InChI is InChI=1S/C52H52N8O6/c1-26-18-45-49(51(65)46(20-31-25-55-39-12-8-6-10-36(31)39)60-52(66)37(53)19-30-24-54-38-11-7-5-9-35(30)38)50-27(2)17-32(56-50)21-41-28(3)33(13-15-47(61)62)43(58-41)23-44-34(14-16-48(63)64)29(4)42(59-44)22-40(26)57-45/h5-12,17-18,21-25,37,46,54-59H,13-16,19-20,53H2,1-4H3,(H,60,66)(H,61,62)(H,63,64)/t37-,46-/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)-3,7,12,17-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)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 885.04 g/mol, XLogP of 4.10, 14 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)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 54255957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).