acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate

C25H43N7O8S — CID 67370327

About acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate

acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate (PubChem CID 67370327) has the molecular formula C25H43N7O8S and a molecular weight of 601.73 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate
• PubChem CID: 67370327
• Molecular Formula: C25H43N7O8S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.29
• IUPAC Name: acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate
• SMILES: CC(=O)O.CSCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O.O
• InChI: InChI=1S/C23H37N7O5S.C2H4O2.H2O/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2;1-2(3)4;/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27);1H3,(H,3,4);1H2/t14-,16-,17-,18-;;/m0../s1
• InChIKey: RJZWCUSXCBCCCA-LCFZVDKFSA-N
• XLogP: -1.81
• TPSA: 283.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate?

The IUPAC name of acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate (CID 67370327) is acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate.

What is the SMILES notation for acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate?

The canonical SMILES for acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate is CC(=O)O.CSCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O.O.

What is the InChIKey of acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate?

The InChIKey is RJZWCUSXCBCCCA-LCFZVDKFSA-N. The full InChI is InChI=1S/C23H37N7O5S.C2H4O2.H2O/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2;1-2(3)4;/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27);1H3,(H,3,4);1H2/t14-,16-,17-,18-;;/m0../s1.

What are the key properties of acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate?

acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate has a molecular weight of 601.73 g/mol, XLogP of -1.81, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate is sourced from PubChem (CID 67370327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).