2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

C21H25N7O5 — CID 71408077

About 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 71408077) has the molecular formula C21H25N7O5 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• PubChem CID: 71408077
• Molecular Formula: C21H25N7O5
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.19
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• SMILES: NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H25N7O5/c22-7-18(29)27-17(6-13-9-23-11-26-13)21(33)28-16(20(32)25-10-19(30)31)5-12-8-24-15-4-2-1-3-14(12)15/h1-4,8-9,11,16-17,24H,5-7,10,22H2,(H,23,26)(H,25,32)(H,27,29)(H,28,33)(H,30,31)/t16-,17-/m0/s1
• InChIKey: HOIDPXMRRLDWDY-IRXDYDNUSA-N
• XLogP: -1.19
• TPSA: 195.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 71408077) is 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The InChIKey is HOIDPXMRRLDWDY-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25N7O5/c22-7-18(29)27-17(6-13-9-23-11-26-13)21(33)28-16(20(32)25-10-19(30)31)5-12-8-24-15-4-2-1-3-14(12)15/h1-4,8-9,11,16-17,24H,5-7,10,22H2,(H,23,26)(H,25,32)(H,27,29)(H,28,33)(H,30,31)/t16-,17-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 455.48 g/mol, XLogP of -1.19, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 71408077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).