4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H31N5O8 — CID 18234923

About 4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18234923) has the molecular formula C23H31N5O8 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18234923
• Molecular Formula: C23H31N5O8
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C23H31N5O8/c1-11(24)20(32)26-16(7-8-18(30)31)21(33)27-17(22(34)28-19(12(2)29)23(35)36)9-13-10-25-15-6-4-3-5-14(13)15/h3-6,10-12,16-17,19,25,29H,7-9,24H2,1-2H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)
• InChIKey: UKORIDNPVPTVCS-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 223.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18234923) is 4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is UKORIDNPVPTVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O8/c1-11(24)20(32)26-16(7-8-18(30)31)21(33)27-17(22(34)28-19(12(2)29)23(35)36)9-13-10-25-15-6-4-3-5-14(13)15/h3-6,10-12,16-17,19,25,29H,7-9,24H2,1-2H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36).

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

4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 505.53 g/mol, XLogP of -1.16, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18234923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).