3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid

C29H41N5O5S — CID 54096088

About 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid

3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid (PubChem CID 54096088) has the molecular formula C29H41N5O5S and a molecular weight of 571.74 g/mol. Its IUPAC name is 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid
• PubChem CID: 54096088
• Molecular Formula: C29H41N5O5S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.28
• IUPAC Name: 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid
• SMILES: CC(C)(c1ccccc1)c1cccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC(CCC(=O)O)CC2)c1
• InChI: InChI=1S/C29H41N5O5S/c1-29(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)40(38,39)33-25(12-7-17-32-28(30)31)27(37)34-18-15-21(16-19-34)13-14-26(35)36/h3-6,8-11,20-21,25,33H,7,12-19H2,1-2H3,(H,35,36)(H4,30,31,32)/t25-/m0/s1
• InChIKey: MXEWZEMCOQGCPN-VWLOTQADSA-N
• XLogP: 2.82
• TPSA: 168.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid?

The IUPAC name of 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid (CID 54096088) is 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid.

What is the SMILES notation for 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid?

The canonical SMILES for 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid is CC(C)(c1ccccc1)c1cccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC(CCC(=O)O)CC2)c1.

What is the InChIKey of 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid?

The InChIKey is MXEWZEMCOQGCPN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H41N5O5S/c1-29(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)40(38,39)33-25(12-7-17-32-28(30)31)27(37)34-18-15-21(16-19-34)13-14-26(35)36/h3-6,8-11,20-21,25,33H,7,12-19H2,1-2H3,(H,35,36)(H4,30,31,32)/t25-/m0/s1.

What are the key properties of 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid?

3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 571.74 g/mol, XLogP of 2.82, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 54096088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).