(2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide

C31H50N8O8 — CID 176574803

About (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide (PubChem CID 176574803) has the molecular formula C31H50N8O8 and a molecular weight of 662.79 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide
• PubChem CID: 176574803
• Molecular Formula: C31H50N8O8
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.38
• IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C31H50N8O8/c1-18(2)14-23(39-30(46)22(12-8-9-13-32)38-28(44)20(4)35-26(42)17-40)29(45)34-16-25(41)37-24(15-21-10-6-5-7-11-21)31(47)36-19(3)27(33)43/h5-7,10-11,18-20,22-24,40H,8-9,12-17,32H2,1-4H3,(H2,33,43)(H,34,45)(H,35,42)(H,36,47)(H,37,41)(H,38,44)(H,39,46)/t19-,20-,22-,23-,24-/m0/s1
• InChIKey: BCKNXPXNMDGYNH-HPGPFUFHSA-N
• XLogP: -2.54
• TPSA: 263.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide (CID 176574803) is (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide?

The InChIKey is BCKNXPXNMDGYNH-HPGPFUFHSA-N. The full InChI is InChI=1S/C31H50N8O8/c1-18(2)14-23(39-30(46)22(12-8-9-13-32)38-28(44)20(4)35-26(42)17-40)29(45)34-16-25(41)37-24(15-21-10-6-5-7-11-21)31(47)36-19(3)27(33)43/h5-7,10-11,18-20,22-24,40H,8-9,12-17,32H2,1-4H3,(H2,33,43)(H,34,45)(H,35,42)(H,36,47)(H,37,41)(H,38,44)(H,39,46)/t19-,20-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide?

(2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide has a molecular weight of 662.79 g/mol, XLogP of -2.54, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]hexanamide is sourced from PubChem (CID 176574803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).