(2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid

C26H47N5O8 — CID 155997615

About (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid (PubChem CID 155997615) has the molecular formula C26H47N5O8 and a molecular weight of 557.69 g/mol. Its IUPAC name is (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid
• PubChem CID: 155997615
• Molecular Formula: C26H47N5O8
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.34
• IUPAC Name: (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@H](OC)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C1
• InChI: InChI=1S/C26H47N5O8/c1-16(2)13-20(28-3)24(35)30-18(7-5-6-11-27)25(36)31-12-10-21(39-4)17(15-31)14-22(32)29-19(26(37)38)8-9-23(33)34/h16-21,28H,5-15,27H2,1-4H3,(H,29,32)(H,30,35)(H,33,34)(H,37,38)/t17-,18+,19+,20-,21+/m1/s1
• InChIKey: XUFGNMSXRULLFB-IFLJBQAJSA-N
• XLogP: -0.08
• TPSA: 200.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid (CID 155997615) is (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid is CN[C@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@H](OC)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C1.

What is the InChIKey of (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid?

The InChIKey is XUFGNMSXRULLFB-IFLJBQAJSA-N. The full InChI is InChI=1S/C26H47N5O8/c1-16(2)13-20(28-3)24(35)30-18(7-5-6-11-27)25(36)31-12-10-21(39-4)17(15-31)14-22(32)29-19(26(37)38)8-9-23(33)34/h16-21,28H,5-15,27H2,1-4H3,(H,29,32)(H,30,35)(H,33,34)(H,37,38)/t17-,18+,19+,20-,21+/m1/s1.

What are the key properties of (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid?

(2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid has a molecular weight of 557.69 g/mol, XLogP of -0.08, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 155997615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).