(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide

C44H75N13O9 — CID 129228867

About (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 129228867) has the molecular formula C44H75N13O9 and a molecular weight of 930.17 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
• PubChem CID: 129228867
• Molecular Formula: C44H75N13O9
• Molecular Weight: 930.17 g/mol
• Exact Mass: 929.58
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
• SMILES: CC(=O)NC(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C(=O)N[C@@H](CCCCNC(=O)/C(N)=N/N(N)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C44H75N13O9/c1-24(2)21-31(37(46)60)53-38(61)30(19-15-16-20-48-42(65)36(45)56-57(47)29-17-13-12-14-18-29)52-41(64)35(27(7)8)54-43(66)44(10,11)55-39(62)32(22-25(3)4)51-33(59)23-49-40(63)34(26(5)6)50-28(9)58/h12-14,17-18,24-27,30-32,34-35H,15-16,19-23,47H2,1-11H3,(H2,45,56)(H2,46,60)(H,48,65)(H,49,63)(H,50,58)(H,51,59)(H,52,64)(H,53,61)(H,54,66)(H,55,62)/t30-,31-,32-,34?,35?/m0/s1
• InChIKey: KKZDKMWOFCWZJG-YJKXGMMZSA-N
• XLogP: -0.73
• TPSA: 343.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.17
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (CID 129228867) is (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is CC(=O)NC(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C(=O)N[C@@H](CCCCNC(=O)/C(N)=N/N(N)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?

The InChIKey is KKZDKMWOFCWZJG-YJKXGMMZSA-N. The full InChI is InChI=1S/C44H75N13O9/c1-24(2)21-31(37(46)60)53-38(61)30(19-15-16-20-48-42(65)36(45)56-57(47)29-17-13-12-14-18-29)52-41(64)35(27(7)8)54-43(66)44(10,11)55-39(62)32(22-25(3)4)51-33(59)23-49-40(63)34(26(5)6)50-28(9)58/h12-14,17-18,24-27,30-32,34-35H,15-16,19-23,47H2,1-11H3,(H2,45,56)(H2,46,60)(H,48,65)(H,49,63)(H,50,58)(H,51,59)(H,52,64)(H,53,61)(H,54,66)(H,55,62)/t30-,31-,32-,34?,35?/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?

(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 930.17 g/mol, XLogP of -0.73, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 129228867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).