5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid

C₃₅H₅₇N₆O₉P — CID 146255549

About 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid

5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid (PubChem CID 146255549) has the molecular formula C₃₅H₅₇N₆O₉P and a molecular weight of 736.85 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid
• PubChem CID: 146255549
• Molecular Formula: C₃₅H₅₇N₆O₉P
• Molecular Weight: 736.85 g/mol
• Exact Mass: 736.39
• IUPAC Name: 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCNC(=O)CC(C)(P)CC(=O)O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H57N6O9P/c1-22(2)29(41-26(42)12-8-7-9-17-37-27(43)19-35(6,51)20-28(44)45)31(47)40-25(11-10-18-38-33(36)49)30(46)39-24-15-13-23(14-16-24)21-50-32(48)34(3,4)5/h13-16,22,25,29H,7-12,17-21,51H2,1-6H3,(H,37,43)(H,39,46)(H,40,47)(H,41,42)(H,44,45)(H3,36,38,49)/t25?,29-,35?/m0/s1
• InChIKey: PIUOHIQBJCYZKI-ZKIGRLESSA-N
• XLogP: 2.96
• TPSA: 235.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.85
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid?

The IUPAC name of 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid (CID 146255549) is 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid.

What is the SMILES notation for 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid?

The canonical SMILES for 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid is CC(C)[C@H](NC(=O)CCCCCNC(=O)CC(C)(P)CC(=O)O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid?

The InChIKey is PIUOHIQBJCYZKI-ZKIGRLESSA-N. The full InChI is InChI=1S/C35H57N6O9P/c1-22(2)29(41-26(42)12-8-7-9-17-37-27(43)19-35(6,51)20-28(44)45)31(47)40-25(11-10-18-38-33(36)49)30(46)39-24-15-13-23(14-16-24)21-50-32(48)34(3,4)5/h13-16,22,25,29H,7-12,17-21,51H2,1-6H3,(H,37,43)(H,39,46)(H,40,47)(H,41,42)(H,44,45)(H3,36,38,49)/t25?,29-,35?/m0/s1.

What are the key properties of 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid?

5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid has a molecular weight of 736.85 g/mol, XLogP of 2.96, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid is sourced from PubChem (CID 146255549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146255549 — identifiers, structure, computed properties (public domain)

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