[(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

C21H41N3O5P+ — CID 66594938

IUPAC[(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
SMILESCC(C)C[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
InChIInChI=1S/C21H40N3O5P/c1-13(2)10-17(24-21(27)19(22)14(3)4)20(26)23-12-16(25)11-18(30(28)29)15-8-6-5-7-9-15/h13-19,25H,5-12,22H2,1-4H3,(H2-,23,24,26,27,28,29)/p+1/t16-,17-,18?,19+/m1/s1
InChIKeyIDGCIBJBZURCGY-VPQXAQPCSA-O
MW446.55 g/mol
LogP2.05
Rot. Bonds12

About [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

[(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (PubChem CID 66594938) has the molecular formula C21H41N3O5P+ and a molecular weight of 446.55 g/mol. Its IUPAC name is [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
PubChem CID66594938
Molecular FormulaC21H41N3O5P+
Molecular Weight446.55 g/mol
Exact Mass446.28
IUPAC Name[(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
SMILESCC(C)C[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
InChIInChI=1S/C21H40N3O5P/c1-13(2)10-17(24-21(27)19(22)14(3)4)20(26)23-12-16(25)11-18(30(28)29)15-8-6-5-7-9-15/h13-19,25H,5-12,22H2,1-4H3,(H2-,23,24,26,27,28,29)/p+1/t16-,17-,18?,19+/m1/s1
InChIKeyIDGCIBJBZURCGY-VPQXAQPCSA-O
XLogP2.05
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 66594292
[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 69466363
[(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 172997243
[(3R)-4-[[(2S)-2-[(2S)-2-aminopropanoyl]arsanyl-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 172997224
[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66594939
[(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 66594842
[(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 66594747
[(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 69321354
(2R)-2-amino-N-[(1R)-1-cyclopentylethyl]-3-methylbutanamide
CID 81390053
(2R)-2-amino-N-[(1S)-1-cyclopentylethyl]-3-methylbutanamide
CID 81390017
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18232414

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The IUPAC name of [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (CID 66594938) is [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The canonical SMILES for [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is CC(C)C[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O.
What is the InChIKey of [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The InChIKey is IDGCIBJBZURCGY-VPQXAQPCSA-O. The full InChI is InChI=1S/C21H40N3O5P/c1-13(2)10-17(24-21(27)19(22)14(3)4)20(26)23-12-16(25)11-18(30(28)29)15-8-6-5-7-9-15/h13-19,25H,5-12,22H2,1-4H3,(H2-,23,24,26,27,28,29)/p+1/t16-,17-,18?,19+/m1/s1.
What are the key properties of [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
[(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium has a molecular weight of 446.55 g/mol, XLogP of 2.05, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 66594938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).