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

C31H45N9O4 — CID 170356137

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

(2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 170356137) has the molecular formula C31H45N9O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 170356137
• Molecular Formula: C31H45N9O4
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.36
• IUPAC Name: (2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: Cc1cc(O)cc(C)c1[C@H](N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1)C(C=O)NC(=O)[C@H](N)CCCN=C(N)N
• InChI: InChI=1S/C31H45N9O4/c1-19-15-22(42)16-20(2)27(19)28(25(18-41)38-29(43)23(33)11-8-14-36-31(34)35)37-24(12-6-7-13-32)30-39-26(40-44-30)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,18,23-25,28,37,42H,6-8,11-14,17,32-33H2,1-2H3,(H,38,43)(H4,34,35,36)/t23-,24+,25?,28-/m1/s1
• InChIKey: JZVDJWDNGUPJBK-MYELQQGISA-N
• XLogP: 1.55
• TPSA: 233.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 170356137) is (2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is Cc1cc(O)cc(C)c1[C@H](N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1)C(C=O)NC(=O)[C@H](N)CCCN=C(N)N.

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

The InChIKey is JZVDJWDNGUPJBK-MYELQQGISA-N. The full InChI is InChI=1S/C31H45N9O4/c1-19-15-22(42)16-20(2)27(19)28(25(18-41)38-29(43)23(33)11-8-14-36-31(34)35)37-24(12-6-7-13-32)30-39-26(40-44-30)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,18,23-25,28,37,42H,6-8,11-14,17,32-33H2,1-2H3,(H,38,43)(H4,34,35,36)/t23-,24+,25?,28-/m1/s1.

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

(2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 607.76 g/mol, XLogP of 1.55, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(1S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 170356137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).