[4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate

C28H39N7O7S — CID 70564120

About [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate

[4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate (PubChem CID 70564120) has the molecular formula C28H39N7O7S and a molecular weight of 617.73 g/mol. Its IUPAC name is [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate
• PubChem CID: 70564120
• Molecular Formula: C28H39N7O7S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.26
• IUPAC Name: [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate
• SMILES: CSCC[C@@H](NC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O.O
• InChI: InChI=1S/C28H37N7O6S.H2O/c1-17(36)41-20-10-8-19(9-11-20)15-23(35-28(30)31)27(40)34-21(12-13-42-2)26(39)32-16-24(37)33-22(25(29)38)14-18-6-4-3-5-7-18;/h3-11,21-23H,12-16H2,1-2H3,(H2,29,38)(H,32,39)(H,33,37)(H,34,40)(H4,30,31,35);1H2/t21-,22+,23+;/m1./s1
• InChIKey: PHCGBDSSGQYROE-FMVQVTEISA-N
• XLogP: -1.46
• TPSA: 252.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate?

The IUPAC name of [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate (CID 70564120) is [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate.

What is the SMILES notation for [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate?

The canonical SMILES for [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate is CSCC[C@@H](NC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O.O.

What is the InChIKey of [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate?

The InChIKey is PHCGBDSSGQYROE-FMVQVTEISA-N. The full InChI is InChI=1S/C28H37N7O6S.H2O/c1-17(36)41-20-10-8-19(9-11-20)15-23(35-28(30)31)27(40)34-21(12-13-42-2)26(39)32-16-24(37)33-22(25(29)38)14-18-6-4-3-5-7-18;/h3-11,21-23H,12-16H2,1-2H3,(H2,29,38)(H,32,39)(H,33,37)(H,34,40)(H4,30,31,35);1H2/t21-,22+,23+;/m1./s1.

What are the key properties of [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate?

[4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate has a molecular weight of 617.73 g/mol, XLogP of -1.46, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-(diaminomethylideneamino)-3-oxopropyl]phenyl] acetate;hydrate is sourced from PubChem (CID 70564120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).