[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium

C29H49N10O6+ — CID 57223186

About [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium

[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium (PubChem CID 57223186) has the molecular formula C29H49N10O6+ and a molecular weight of 633.78 g/mol. Its IUPAC name is [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium.

Molecular Properties

• Compound Name: [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium
• PubChem CID: 57223186
• Molecular Formula: C29H49N10O6+
• Molecular Weight: 633.78 g/mol
• Exact Mass: 633.38
• IUPAC Name: [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NNC[N+](=O)C(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C29H48N10O6/c1-4-33-26(42)24-8-6-14-38(24)28(44)22(7-5-13-34-29(31)32)36-25(41)23(15-18(2)3)37-35-17-39(45)27(43)21(30)16-19-9-11-20(40)12-10-19/h9-12,18,21-24,35,37H,4-8,13-17,30H2,1-3H3,(H6-,31,32,33,34,36,40,41,42)/p+1/t21-,22-,23-,24-/m0/s1
• InChIKey: SBXWKCSQRZJGDS-ZJZGAYNASA-O
• XLogP: -1.30
• TPSA: 250.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.78
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium?

The IUPAC name of [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium (CID 57223186) is [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium.

What is the SMILES notation for [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium?

The canonical SMILES for [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NNC[N+](=O)C(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium?

The InChIKey is SBXWKCSQRZJGDS-ZJZGAYNASA-O. The full InChI is InChI=1S/C29H48N10O6/c1-4-33-26(42)24-8-6-14-38(24)28(44)22(7-5-13-34-29(31)32)36-25(41)23(15-18(2)3)37-35-17-39(45)27(43)21(30)16-19-9-11-20(40)12-10-19/h9-12,18,21-24,35,37H,4-8,13-17,30H2,1-3H3,(H6-,31,32,33,34,36,40,41,42)/p+1/t21-,22-,23-,24-/m0/s1.

What are the key properties of [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium?

[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium has a molecular weight of 633.78 g/mol, XLogP of -1.30, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hydrazinyl]methyl]-oxoazanium is sourced from PubChem (CID 57223186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).