(2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid

C26H47N7O8 — CID 155997604

About (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid (PubChem CID 155997604) has the molecular formula C26H47N7O8 and a molecular weight of 585.70 g/mol. Its IUPAC name is (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid
• PubChem CID: 155997604
• Molecular Formula: C26H47N7O8
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.35
• IUPAC Name: (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid
• SMILES: CN[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C26H47N7O8/c1-15(2)13-18(29-3)23(37)32-16(7-5-11-30-26(27)28)24(38)33-12-6-8-20(41-4)19(33)14-21(34)31-17(25(39)40)9-10-22(35)36/h15-20,29H,5-14H2,1-4H3,(H,31,34)(H,32,37)(H,35,36)(H,39,40)(H4,27,28,30)/t16-,17-,18-,19+,20+/m0/s1
• InChIKey: XIJXAUXTQQHCAC-WKWVNEEDSA-N
• XLogP: -1.01
• TPSA: 238.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	-1.01
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid (CID 155997604) is (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid is CN[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid?

The InChIKey is XIJXAUXTQQHCAC-WKWVNEEDSA-N. The full InChI is InChI=1S/C26H47N7O8/c1-15(2)13-18(29-3)23(37)32-16(7-5-11-30-26(27)28)24(38)33-12-6-8-20(41-4)19(33)14-21(34)31-17(25(39)40)9-10-22(35)36/h15-20,29H,5-14H2,1-4H3,(H,31,34)(H,32,37)(H,35,36)(H,39,40)(H4,27,28,30)/t16-,17-,18-,19+,20+/m0/s1.

What are the key properties of (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid?

(2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid has a molecular weight of 585.70 g/mol, XLogP of -1.01, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 155997604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).