2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+)

C30H47N9O6Y+ — CID 21350553

About 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+)

2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+) (PubChem CID 21350553) has the molecular formula C30H47N9O6Y+ and a molecular weight of 718.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+).

Molecular Properties

• Compound Name: 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+)
• PubChem CID: 21350553
• Molecular Formula: C30H47N9O6Y+
• Molecular Weight: 718.67 g/mol
• Exact Mass: 718.27
• IUPAC Name: 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+)
• SMILES: CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C1(NC(C)=O)CCC(C)CC1)C([NH-])=O.N[C-]=O.[Y+3]
• InChI: InChI=1S/C29H46N8O5.CH2NO.Y/c1-4-21(24(30)39)34-25(40)22(11-8-16-33-28(31)32)35-26(41)23(17-20-9-6-5-7-10-20)36-27(42)29(37-19(3)38)14-12-18(2)13-15-29;2-1-3;/h5-7,9-10,18,21-23H,4,8,11-17H2,1-3H3,(H10,30,31,32,33,34,35,36,37,38,39,40,41,42);(H2,2,3);/q;-1;+3/p-1
• InChIKey: YDRVZMUJYGMAGV-UHFFFAOYSA-M
• XLogP: -0.18
• TPSA: 264.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.67
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+)?

The IUPAC name of 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+) (CID 21350553) is 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+).

What is the SMILES notation for 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+)?

The canonical SMILES for 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+) is CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C1(NC(C)=O)CCC(C)CC1)C([NH-])=O.N[C-]=O.[Y+3].

What is the InChIKey of 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+)?

The InChIKey is YDRVZMUJYGMAGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H46N8O5.CH2NO.Y/c1-4-21(24(30)39)34-25(40)22(11-8-16-33-28(31)32)35-26(41)23(17-20-9-6-5-7-10-20)36-27(42)29(37-19(3)38)14-12-18(2)13-15-29;2-1-3;/h5-7,9-10,18,21-23H,4,8,11-17H2,1-3H3,(H10,30,31,32,33,34,35,36,37,38,39,40,41,42);(H2,2,3);/q;-1;+3/p-1.

What are the key properties of 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+)?

2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+) has a molecular weight of 718.67 g/mol, XLogP of -0.18, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(1-acetamido-4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylazanide;aminomethanone;yttrium(3+) is sourced from PubChem (CID 21350553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).