(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride

C48H73ClN12O11S — CID 173392381

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride (PubChem CID 173392381) has the molecular formula C48H73ClN12O11S and a molecular weight of 1061.70 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride
• PubChem CID: 173392381
• Molecular Formula: C48H73ClN12O11S
• Molecular Weight: 1061.70 g/mol
• Exact Mass: 1060.49
• IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.C[N+](C)(C)CCOC(N)=O.NCCc1cnc[nH]1.[Cl-]
• InChI: InChI=1S/C37H49N7O9S.C6H14N2O2.C5H9N3.ClH/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22;1-8(2,3)4-5-10-6(7)9;6-2-1-5-3-7-4-8-5;/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47);4-5H2,1-3H3,(H-,7,9);3-4H,1-2,6H2,(H,7,8);1H/t26-,27-,28-,29-;;;/m0.../s1
• InChIKey: PIQQGGRRHNYNJG-HUTLIXNFSA-N
• XLogP: -1.78
• TPSA: 357.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.70
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride?

The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride (CID 173392381) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride.

What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride?

The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride is CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.C[N+](C)(C)CCOC(N)=O.NCCc1cnc[nH]1.[Cl-].

What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride?

The InChIKey is PIQQGGRRHNYNJG-HUTLIXNFSA-N. The full InChI is InChI=1S/C37H49N7O9S.C6H14N2O2.C5H9N3.ClH/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22;1-8(2,3)4-5-10-6(7)9;6-2-1-5-3-7-4-8-5;/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47);4-5H2,1-3H3,(H-,7,9);3-4H,1-2,6H2,(H,7,8);1H/t26-,27-,28-,29-;;;/m0.../s1.

What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride?

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride has a molecular weight of 1061.70 g/mol, XLogP of -1.78, 25 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;2-carbamoyloxyethyl(trimethyl)azanium;2-(1H-imidazol-5-yl)ethanamine;chloride is sourced from PubChem (CID 173392381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).