[(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium

C27H52N6O8P+ — CID 66595321

About [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium

[(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium (PubChem CID 66595321) has the molecular formula C27H52N6O8P+ and a molecular weight of 619.72 g/mol. Its IUPAC name is [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium
• PubChem CID: 66595321
• Molecular Formula: C27H52N6O8P+
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.36
• IUPAC Name: [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium
• SMILES: CC(C)[C@H](N)C(=O)NCC(=O)NC[C@H](O)CC(C[C@@H](O)CNC(=O)CNC(=O)[C@@H](N)C(C)C)(C1CCCCC1)[P+](=O)O
• InChI: InChI=1S/C27H51N6O8P/c1-16(2)23(28)25(38)32-14-21(36)30-12-19(34)10-27(42(40)41,18-8-6-5-7-9-18)11-20(35)13-31-22(37)15-33-26(39)24(29)17(3)4/h16-20,23-24,34-35H,5-15,28-29H2,1-4H3,(H4-,30,31,32,33,36,37,38,39,40,41)/p+1/t19-,20-,23+,24+/m1/s1
• InChIKey: MUWFYZFHKKUFEO-CHOVIJNXSA-O
• XLogP: -1.03
• TPSA: 246.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium?

The IUPAC name of [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium (CID 66595321) is [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium is CC(C)[C@H](N)C(=O)NCC(=O)NC[C@H](O)CC(C[C@@H](O)CNC(=O)CNC(=O)[C@@H](N)C(C)C)(C1CCCCC1)[P+](=O)O.

What is the InChIKey of [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium?

The InChIKey is MUWFYZFHKKUFEO-CHOVIJNXSA-O. The full InChI is InChI=1S/C27H51N6O8P/c1-16(2)23(28)25(38)32-14-21(36)30-12-19(34)10-27(42(40)41,18-8-6-5-7-9-18)11-20(35)13-31-22(37)15-33-26(39)24(29)17(3)4/h16-20,23-24,34-35H,5-15,28-29H2,1-4H3,(H4-,30,31,32,33,36,37,38,39,40,41)/p+1/t19-,20-,23+,24+/m1/s1.

What are the key properties of [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium?

[(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium has a molecular weight of 619.72 g/mol, XLogP of -1.03, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R)-1,7-bis[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-cyclohexyl-2,6-dihydroxyheptan-4-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 66595321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).