benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate

C28H35N5O5 — CID 10697324

About benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 10697324) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
• PubChem CID: 10697324
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H35N5O5/c1-17(2)25(28(37)31-15-24(34)38-16-19-9-5-4-6-10-19)33-26(35)18(3)32-27(36)22(29)13-20-14-30-23-12-8-7-11-21(20)23/h4-12,14,17-18,22,25,30H,13,15-16,29H2,1-3H3,(H,31,37)(H,32,36)(H,33,35)/t18-,22-,25-/m0/s1
• InChIKey: BVPNXRDXVVVBFI-PZGSVQSZSA-N
• XLogP: 1.54
• TPSA: 155.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate?

The IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 10697324) is benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate?

The canonical SMILES for benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate?

The InChIKey is BVPNXRDXVVVBFI-PZGSVQSZSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-17(2)25(28(37)31-15-24(34)38-16-19-9-5-4-6-10-19)33-26(35)18(3)32-27(36)22(29)13-20-14-30-23-12-8-7-11-21(20)23/h4-12,14,17-18,22,25,30H,13,15-16,29H2,1-3H3,(H,31,37)(H,32,36)(H,33,35)/t18-,22-,25-/m0/s1.

What are the key properties of benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate?

benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 521.62 g/mol, XLogP of 1.54, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 10697324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).