(2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide

C40H75N7O7 — CID 138479023

About (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide

(2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide (PubChem CID 138479023) has the molecular formula C40H75N7O7 and a molecular weight of 766.08 g/mol. Its IUPAC name is (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide.

Molecular Properties

• Compound Name: (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide
• PubChem CID: 138479023
• Molecular Formula: C40H75N7O7
• Molecular Weight: 766.08 g/mol
• Exact Mass: 765.57
• IUPAC Name: (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide
• SMILES: CCCCCC[C@@H](OC[C@@H](C)NC(=O)[C@@H](C)COC1CC(CN)C1)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(N)=O)C1CCCCC1
• InChI: InChI=1S/C40H75N7O7/c1-8-9-10-14-17-34(54-24-27(5)44-37(49)26(4)23-53-31-19-29(20-31)21-41)28(6)40(52)47(7)33(18-25(2)3)38(50)46-35(30-15-12-11-13-16-30)39(51)45-32(22-42)36(43)48/h25-35H,8-24,41-42H2,1-7H3,(H2,43,48)(H,44,49)(H,45,51)(H,46,50)/t26-,27+,28+,29?,31?,32-,33-,34+,35-/m0/s1
• InChIKey: MCLBEGJDTKDERB-LAKLRHDXSA-N
• XLogP: 2.74
• TPSA: 221.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.08
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide?

The IUPAC name of (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide (CID 138479023) is (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide.

What is the SMILES notation for (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide?

The canonical SMILES for (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide is CCCCCC[C@@H](OC[C@@H](C)NC(=O)[C@@H](C)COC1CC(CN)C1)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(N)=O)C1CCCCC1.

What is the InChIKey of (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide?

The InChIKey is MCLBEGJDTKDERB-LAKLRHDXSA-N. The full InChI is InChI=1S/C40H75N7O7/c1-8-9-10-14-17-34(54-24-27(5)44-37(49)26(4)23-53-31-19-29(20-31)21-41)28(6)40(52)47(7)33(18-25(2)3)38(50)46-35(30-15-12-11-13-16-30)39(51)45-32(22-42)36(43)48/h25-35H,8-24,41-42H2,1-7H3,(H2,43,48)(H,44,49)(H,45,51)(H,46,50)/t26-,27+,28+,29?,31?,32-,33-,34+,35-/m0/s1.

What are the key properties of (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide?

(2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide has a molecular weight of 766.08 g/mol, XLogP of 2.74, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide is sourced from PubChem (CID 138479023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).