[4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium

C30H42ClN6O7S+ — CID 25012482

About [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium

[4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium (PubChem CID 25012482) has the molecular formula C30H42ClN6O7S+ and a molecular weight of 666.22 g/mol. Its IUPAC name is [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium
• PubChem CID: 25012482
• Molecular Formula: C30H42ClN6O7S+
• Molecular Weight: 666.22 g/mol
• Exact Mass: 665.25
• IUPAC Name: [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium
• SMILES: CC(C)[C@H](NC(=O)c1cc(S(C)(=O)=O)c([N+](C)(C)C)cc1Cl)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C30H41ClN6O7S/c1-18(2)27(36-28(40)20-15-24(45(6,43)44)23(16-21(20)31)37(3,4)5)30(42)33-13-12-26(39)35-22(29(41)34-17-25(32)38)14-19-10-8-7-9-11-19/h7-11,15-16,18,22,27H,12-14,17H2,1-6H3,(H5-,32,33,34,35,36,38,39,40,41,42)/p+1/t22-,27-/m0/s1
• InChIKey: FERYUVGQFFZSGA-CUNXSJBXSA-O
• XLogP: 0.53
• TPSA: 193.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.22
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium?

The IUPAC name of [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium (CID 25012482) is [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium.

What is the SMILES notation for [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium?

The canonical SMILES for [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium is CC(C)[C@H](NC(=O)c1cc(S(C)(=O)=O)c([N+](C)(C)C)cc1Cl)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium?

The InChIKey is FERYUVGQFFZSGA-CUNXSJBXSA-O. The full InChI is InChI=1S/C30H41ClN6O7S/c1-18(2)27(36-28(40)20-15-24(45(6,43)44)23(16-21(20)31)37(3,4)5)30(42)33-13-12-26(39)35-22(29(41)34-17-25(32)38)14-19-10-8-7-9-11-19/h7-11,15-16,18,22,27H,12-14,17H2,1-6H3,(H5-,32,33,34,35,36,38,39,40,41,42)/p+1/t22-,27-/m0/s1.

What are the key properties of [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium?

[4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium has a molecular weight of 666.22 g/mol, XLogP of 0.53, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-chloro-2-methylsulfonylphenyl]-trimethylazanium is sourced from PubChem (CID 25012482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).