methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

C31H39N5O6 — CID 175824890

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 175824890) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
• PubChem CID: 175824890
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C
• InChI: InChI=1S/C31H39N5O6/c1-18(2)27(30(40)35-26(31(41)42-5)15-21-11-7-6-8-12-21)36-28(38)19(3)33-29(39)25(34-20(4)37)16-22-17-32-24-14-10-9-13-23(22)24/h6-14,17-19,25-27,32H,15-16H2,1-5H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t19-,25-,26-,27-/m0/s1
• InChIKey: HVLPVBQXSIAZCE-UFZSTKPESA-N
• XLogP: 1.76
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 175824890) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?

The InChIKey is HVLPVBQXSIAZCE-UFZSTKPESA-N. The full InChI is InChI=1S/C31H39N5O6/c1-18(2)27(30(40)35-26(31(41)42-5)15-21-11-7-6-8-12-21)36-28(38)19(3)33-29(39)25(34-20(4)37)16-22-17-32-24-14-10-9-13-23(22)24/h6-14,17-19,25-27,32H,15-16H2,1-5H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t19-,25-,26-,27-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 577.68 g/mol, XLogP of 1.76, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 175824890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).