(3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid

C28H37N3O5 — CID 70202705

About (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid

(3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid (PubChem CID 70202705) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
• PubChem CID: 70202705
• Molecular Formula: C28H37N3O5
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.27
• IUPAC Name: (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
• SMILES: COc1ccccc1C(C)N(CCN[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H37N3O5/c1-19(22-10-7-9-13-25(22)35-5)31(27(34)36-28(2,3)4)15-14-29-21(17-26(32)33)16-20-18-30-24-12-8-6-11-23(20)24/h6-13,18-19,21,29-30H,14-17H2,1-5H3,(H,32,33)/t19?,21-/m1/s1
• InChIKey: QZTSYMYJYTVCBW-VGAJERRHSA-N
• XLogP: 5.15
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid?

The IUPAC name of (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid (CID 70202705) is (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid.

What is the SMILES notation for (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid?

The canonical SMILES for (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid is COc1ccccc1C(C)N(CCN[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C.

What is the InChIKey of (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid?

The InChIKey is QZTSYMYJYTVCBW-VGAJERRHSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-19(22-10-7-9-13-25(22)35-5)31(27(34)36-28(2,3)4)15-14-29-21(17-26(32)33)16-20-18-30-24-12-8-6-11-23(20)24/h6-13,18-19,21,29-30H,14-17H2,1-5H3,(H,32,33)/t19?,21-/m1/s1.

What are the key properties of (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid?

(3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid has a molecular weight of 495.62 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid is sourced from PubChem (CID 70202705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).