(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C19H27N9O6 — CID 175735148

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 175735148) has the molecular formula C19H27N9O6 and a molecular weight of 477.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 175735148
• Molecular Formula: C19H27N9O6
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.21
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H27N9O6/c1-9(16(30)28-14(19(33)34)3-11-6-23-8-25-11)26-18(32)13(2-10-5-22-7-24-10)27-17(31)12(20)4-15(21)29/h5-9,12-14H,2-4,20H2,1H3,(H2,21,29)(H,22,24)(H,23,25)(H,26,32)(H,27,31)(H,28,30)(H,33,34)/t9-,12-,13-,14-/m0/s1
• InChIKey: ORAOFBPJIKONRO-HBEIAFGSSA-N
• XLogP: -3.32
• TPSA: 251.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 175735148) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is ORAOFBPJIKONRO-HBEIAFGSSA-N. The full InChI is InChI=1S/C19H27N9O6/c1-9(16(30)28-14(19(33)34)3-11-6-23-8-25-11)26-18(32)13(2-10-5-22-7-24-10)27-17(31)12(20)4-15(21)29/h5-9,12-14H,2-4,20H2,1H3,(H2,21,29)(H,22,24)(H,23,25)(H,26,32)(H,27,31)(H,28,30)(H,33,34)/t9-,12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 477.48 g/mol, XLogP of -3.32, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 175735148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).