5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C26H26N4O5S — CID 57192358

IUPAC5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H26N4O5S/c31-24(27-11-10-22-23(26(34)35)29-15-36-22)20(12-16-6-2-1-3-7-16)30-21(25(32)33)13-17-14-28-19-9-5-4-8-18(17)19/h1-9,14-15,20-21,28,30H,10-13H2,(H,27,31)(H,32,33)(H,34,35)/t20-,21-/m0/s1
InChIKeyMHCABZWDMSNTBM-SFTDATJTSA-N
MW506.58 g/mol
LogP2.88
Rot. Bonds12

About 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 57192358) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID57192358
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H26N4O5S/c31-24(27-11-10-22-23(26(34)35)29-15-36-22)20(12-16-6-2-1-3-7-16)30-21(25(32)33)13-17-14-28-19-9-5-4-8-18(17)19/h1-9,14-15,20-21,28,30H,10-13H2,(H,27,31)(H,32,33)(H,34,35)/t20-,21-/m0/s1
InChIKeyMHCABZWDMSNTBM-SFTDATJTSA-N
XLogP2.88
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 57192358) is 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MHCABZWDMSNTBM-SFTDATJTSA-N. The full InChI is InChI=1S/C26H26N4O5S/c31-24(27-11-10-22-23(26(34)35)29-15-36-22)20(12-16-6-2-1-3-7-16)30-21(25(32)33)13-17-14-28-19-9-5-4-8-18(17)19/h1-9,14-15,20-21,28,30H,10-13H2,(H,27,31)(H,32,33)(H,34,35)/t20-,21-/m0/s1.
What are the key properties of 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 2.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-phenylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 57192358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).