3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid

C39H49N7O10S — CID 163514949

About 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid

3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid (PubChem CID 163514949) has the molecular formula C39H49N7O10S and a molecular weight of 807.93 g/mol. Its IUPAC name is 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid
• PubChem CID: 163514949
• Molecular Formula: C39H49N7O10S
• Molecular Weight: 807.93 g/mol
• Exact Mass: 807.33
• IUPAC Name: 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(N)cc(C(=O)O)c1)C(C)C)C(=O)NC(CSc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C39H49N7O10S/c1-20(2)13-29(44-36(51)31(21(3)4)46-34(49)28(41)18-42-33(48)23-14-24(39(55)56)16-25(40)15-23)35(50)45-30(19-57-27-11-6-5-7-12-27)32(47)37(52)43-26-10-8-9-22(17-26)38(53)54/h5-12,14-17,20-21,28-32,47H,13,18-19,40-41H2,1-4H3,(H,42,48)(H,43,52)(H,44,51)(H,45,50)(H,46,49)(H,53,54)(H,55,56)/t28-,29-,30?,31-,32+/m0/s1
• InChIKey: DFWUMZBCWONAOR-OBHONWMMSA-N
• XLogP: 1.67
• TPSA: 292.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.93
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid?

The IUPAC name of 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid (CID 163514949) is 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid.

What is the SMILES notation for 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid?

The canonical SMILES for 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(N)cc(C(=O)O)c1)C(C)C)C(=O)NC(CSc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid?

The InChIKey is DFWUMZBCWONAOR-OBHONWMMSA-N. The full InChI is InChI=1S/C39H49N7O10S/c1-20(2)13-29(44-36(51)31(21(3)4)46-34(49)28(41)18-42-33(48)23-14-24(39(55)56)16-25(40)15-23)35(50)45-30(19-57-27-11-6-5-7-12-27)32(47)37(52)43-26-10-8-9-22(17-26)38(53)54/h5-12,14-17,20-21,28-32,47H,13,18-19,40-41H2,1-4H3,(H,42,48)(H,43,52)(H,44,51)(H,45,50)(H,46,49)(H,53,54)(H,55,56)/t28-,29-,30?,31-,32+/m0/s1.

What are the key properties of 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid?

3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid has a molecular weight of 807.93 g/mol, XLogP of 1.67, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid is sourced from PubChem (CID 163514949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).