(2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide

C27H46N8O5 — CID 167070245

About (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide

(2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide (PubChem CID 167070245) has the molecular formula C27H46N8O5 and a molecular weight of 562.72 g/mol. Its IUPAC name is (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide.

Molecular Properties

• Compound Name: (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide
• PubChem CID: 167070245
• Molecular Formula: C27H46N8O5
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.36
• IUPAC Name: (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(N)=O
• InChI: InChI=1S/C27H46N8O5/c1-15-11-18(36)12-16(2)19(15)14-22(35-25(39)20(29)7-6-10-33-27(31)32)26(40)34-21(8-4-5-9-28)23(37)13-17(3)24(30)38/h11-12,17,20-22,36H,4-10,13-14,28-29H2,1-3H3,(H2,30,38)(H,34,40)(H,35,39)(H4,31,32,33)/t17-,20-,21+,22+/m1/s1
• InChIKey: AYAOTHMVAZHYLC-GFRNBQLOSA-N
• XLogP: -0.89
• TPSA: 255.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	8
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,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide?

The IUPAC name of (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide (CID 167070245) is (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide.

What is the SMILES notation for (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide?

The canonical SMILES for (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(N)=O.

What is the InChIKey of (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide?

The InChIKey is AYAOTHMVAZHYLC-GFRNBQLOSA-N. The full InChI is InChI=1S/C27H46N8O5/c1-15-11-18(36)12-16(2)19(15)14-22(35-25(39)20(29)7-6-10-33-27(31)32)26(40)34-21(8-4-5-9-28)23(37)13-17(3)24(30)38/h11-12,17,20-22,36H,4-10,13-14,28-29H2,1-3H3,(H2,30,38)(H,34,40)(H,35,39)(H4,31,32,33)/t17-,20-,21+,22+/m1/s1.

What are the key properties of (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide?

(2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide has a molecular weight of 562.72 g/mol, XLogP of -0.89, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide is sourced from PubChem (CID 167070245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).