4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

C27H31N5O7 — CID 18491547

About 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (PubChem CID 18491547) has the molecular formula C27H31N5O7 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18491547
• Molecular Formula: C27H31N5O7
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.22
• IUPAC Name: 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
• SMILES: NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H31N5O7/c28-14-23(33)30-21(13-17-15-29-19-9-5-4-8-18(17)19)26(37)31-20(10-11-24(34)35)25(36)32-22(27(38)39)12-16-6-2-1-3-7-16/h1-9,15,20-22,29H,10-14,28H2,(H,30,33)(H,31,37)(H,32,36)(H,34,35)(H,38,39)
• InChIKey: RWNQWIVNXPJTOV-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (CID 18491547) is 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?

The InChIKey is RWNQWIVNXPJTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O7/c28-14-23(33)30-21(13-17-15-29-19-9-5-4-8-18(17)19)26(37)31-20(10-11-24(34)35)25(36)32-22(27(38)39)12-16-6-2-1-3-7-16/h1-9,15,20-22,29H,10-14,28H2,(H,30,33)(H,31,37)(H,32,36)(H,34,35)(H,38,39).

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

4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid has a molecular weight of 537.57 g/mol, XLogP of 0.32, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18491547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).