benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate

C29H30N2O5S2 — CID 70562776

About benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate

benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate (PubChem CID 70562776) has the molecular formula C29H30N2O5S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate
• PubChem CID: 70562776
• Molecular Formula: C29H30N2O5S2
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.16
• IUPAC Name: benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate
• SMILES: O=C(Cc1cccs1)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H30N2O5S2/c32-22-12-10-20(11-13-22)16-26(29(35)36-19-21-6-2-1-3-7-21)31-28(34)25(17-23-8-4-14-37-23)30-27(33)18-24-9-5-15-38-24/h1-10,12-15,20,25-26,32H,11,16-19H2,(H,30,33)(H,31,34)/t20?,25-,26-/m0/s1
• InChIKey: ZWSUCGBVJNWPEJ-RBCOLISLSA-N
• XLogP: 4.72
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate (CID 70562776) is benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate is O=C(Cc1cccs1)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate?

The InChIKey is ZWSUCGBVJNWPEJ-RBCOLISLSA-N. The full InChI is InChI=1S/C29H30N2O5S2/c32-22-12-10-20(11-13-22)16-26(29(35)36-19-21-6-2-1-3-7-21)31-28(34)25(17-23-8-4-14-37-23)30-27(33)18-24-9-5-15-38-24/h1-10,12-15,20,25-26,32H,11,16-19H2,(H,30,33)(H,31,34)/t20?,25-,26-/m0/s1.

What are the key properties of benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate?

benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 550.70 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-[[(2S)-3-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 70562776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).