4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C28H33N5O8 — CID 22700112

About 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22700112) has the molecular formula C28H33N5O8 and a molecular weight of 567.60 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22700112
• Molecular Formula: C28H33N5O8
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.23
• IUPAC Name: 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C28H33N5O8/c1-15(28(40)41)31-26(38)23(13-17-14-30-21-5-3-2-4-19(17)21)33-27(39)22(12-16-6-8-18(34)9-7-16)32-25(37)20(29)10-11-24(35)36/h2-9,14-15,20,22-23,30,34H,10-13,29H2,1H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)(H,40,41)
• InChIKey: BMVPMDRIBBWZTM-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 223.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22700112) is 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BMVPMDRIBBWZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O8/c1-15(28(40)41)31-26(38)23(13-17-14-30-21-5-3-2-4-19(17)21)33-27(39)22(12-16-6-8-18(34)9-7-16)32-25(37)20(29)10-11-24(35)36/h2-9,14-15,20,22-23,30,34H,10-13,29H2,1H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)(H,40,41).

What are the key properties of 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 567.60 g/mol, XLogP of 0.41, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22700112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).