N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide

C28H47N11O6 — CID 58342290

About N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide

N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide (PubChem CID 58342290) has the molecular formula C28H47N11O6 and a molecular weight of 633.76 g/mol. Its IUPAC name is N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide
• PubChem CID: 58342290
• Molecular Formula: C28H47N11O6
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.37
• IUPAC Name: N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide
• SMILES: C[C@@H](CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C28H47N11O6/c1-16(5-3-13-35-27(31)32)24(43)37-19(11-12-22(29)41)26(45)39(2)21(6-4-14-36-28(33)34)25(44)38-20(23(30)42)15-17-7-9-18(40)10-8-17/h7-10,16,19-21,40H,3-6,11-15H2,1-2H3,(H2,29,41)(H2,30,42)(H,37,43)(H,38,44)(H4,31,32,35)(H4,33,34,36)/t16-,19?,20?,21-/m0/s1
• InChIKey: FMCPWCJCNFTZMD-AOUGCYQESA-N
• XLogP: -2.77
• TPSA: 313.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	9
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 N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide?

The IUPAC name of N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide (CID 58342290) is N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide.

What is the SMILES notation for N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide?

The canonical SMILES for N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide is C[C@@H](CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide?

The InChIKey is FMCPWCJCNFTZMD-AOUGCYQESA-N. The full InChI is InChI=1S/C28H47N11O6/c1-16(5-3-13-35-27(31)32)24(43)37-19(11-12-22(29)41)26(45)39(2)21(6-4-14-36-28(33)34)25(44)38-20(23(30)42)15-17-7-9-18(40)10-8-17/h7-10,16,19-21,40H,3-6,11-15H2,1-2H3,(H2,29,41)(H2,30,42)(H,37,43)(H,38,44)(H4,31,32,35)(H4,33,34,36)/t16-,19?,20?,21-/m0/s1.

What are the key properties of N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide?

N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide has a molecular weight of 633.76 g/mol, XLogP of -2.77, 20 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide is sourced from PubChem (CID 58342290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).