2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide

C21H34N8O5 — CID 129232247

About 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide

2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide (PubChem CID 129232247) has the molecular formula C21H34N8O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide
• PubChem CID: 129232247
• Molecular Formula: C21H34N8O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.27
• IUPAC Name: 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide
• SMILES: CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN
• InChI: InChI=1S/C21H34N8O5/c1-2-25-20(34)16(10-13-5-7-14(30)8-6-13)29-18(32)12-27-19(33)15(28-17(31)11-22)4-3-9-26-21(23)24/h5-8,15-16,30H,2-4,9-12,22H2,1H3,(H,25,34)(H,27,33)(H,28,31)(H,29,32)(H4,23,24,26)
• InChIKey: GYPAOSFSMYAPJM-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 227.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide?

The IUPAC name of 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide (CID 129232247) is 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide.

What is the SMILES notation for 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide?

The canonical SMILES for 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide is CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN.

What is the InChIKey of 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide?

The InChIKey is GYPAOSFSMYAPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O5/c1-2-25-20(34)16(10-13-5-7-14(30)8-6-13)29-18(32)12-27-19(33)15(28-17(31)11-22)4-3-9-26-21(23)24/h5-8,15-16,30H,2-4,9-12,22H2,1H3,(H,25,34)(H,27,33)(H,28,31)(H,29,32)(H4,23,24,26).

What are the key properties of 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide?

2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide has a molecular weight of 478.55 g/mol, XLogP of -2.83, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 129232247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).