(2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide

C28H42N8O5 — CID 57149267

About (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide

(2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 57149267) has the molecular formula C28H42N8O5 and a molecular weight of 570.70 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 57149267
• Molecular Formula: C28H42N8O5
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.33
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1cn(C(=O)[C@@H](N)CCCCN)cn1)C(=O)N[C@H](C=O)Cc1ccccc1
• InChI: InChI=1S/C28H42N8O5/c1-18(2)25(27(40)34-21(16-37)12-19-8-4-3-5-9-19)35-24(38)14-32-26(39)23(31)13-20-15-36(17-33-20)28(41)22(30)10-6-7-11-29/h3-5,8-9,15-18,21-23,25H,6-7,10-14,29-31H2,1-2H3,(H,32,39)(H,34,40)(H,35,38)/t21-,22-,23-,25-/m0/s1
• InChIKey: NAPQYZUCPQIMNA-LCXINAFSSA-N
• XLogP: -0.97
• TPSA: 217.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 57149267) is (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1cn(C(=O)[C@@H](N)CCCCN)cn1)C(=O)N[C@H](C=O)Cc1ccccc1.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is NAPQYZUCPQIMNA-LCXINAFSSA-N. The full InChI is InChI=1S/C28H42N8O5/c1-18(2)25(27(40)34-21(16-37)12-19-8-4-3-5-9-19)35-24(38)14-32-26(39)23(31)13-20-15-36(17-33-20)28(41)22(30)10-6-7-11-29/h3-5,8-9,15-18,21-23,25H,6-7,10-14,29-31H2,1-2H3,(H,32,39)(H,34,40)(H,35,38)/t21-,22-,23-,25-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?

(2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 570.70 g/mol, XLogP of -0.97, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 57149267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).