(2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide

C32H46N8O4 — CID 170308221

About (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide

(2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide (PubChem CID 170308221) has the molecular formula C32H46N8O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide
• PubChem CID: 170308221
• Molecular Formula: C32H46N8O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.36
• IUPAC Name: (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](C)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C32H46N8O4/c1-20(10-9-15-36-32(34)35)29(42)38-27(19-25-21(2)16-24(41)17-22(25)3)30(43)37-26(13-7-8-14-33)31-39-28(40-44-31)18-23-11-5-4-6-12-23/h4-6,11-12,16-17,20,26-27,41H,7-10,13-15,18-19,33H2,1-3H3,(H,37,43)(H,38,42)(H4,34,35,36)/t20-,26+,27+/m1/s1
• InChIKey: QPZGNBFRFMMWSW-PHXCCWLDSA-N
• XLogP: 2.69
• TPSA: 207.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide (CID 170308221) is (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](C)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1.

What is the InChIKey of (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide?

The InChIKey is QPZGNBFRFMMWSW-PHXCCWLDSA-N. The full InChI is InChI=1S/C32H46N8O4/c1-20(10-9-15-36-32(34)35)29(42)38-27(19-25-21(2)16-24(41)17-22(25)3)30(43)37-26(13-7-8-14-33)31-39-28(40-44-31)18-23-11-5-4-6-12-23/h4-6,11-12,16-17,20,26-27,41H,7-10,13-15,18-19,33H2,1-3H3,(H,37,43)(H,38,42)(H4,34,35,36)/t20-,26+,27+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide?

(2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide has a molecular weight of 606.77 g/mol, XLogP of 2.69, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide is sourced from PubChem (CID 170308221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).