[3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium

C21H41N3O5P+ — CID 91577994

IUPAC[3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
SMILESCCC(C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1
InChIInChI=1S/C21H40N3O5P/c1-5-15(4)19(24-20(26)18(22)14(2)3)21(27)23-11-17(25)13-30(28,29)12-16-9-7-6-8-10-16/h14-16,18-19,28-29H,5-13,22H2,1-4H3,(H-,23,24,26,27)/p+1/t15?,18-,19+/m0/s1
InChIKeyIZBPMMCTPRMOBQ-AOWWOYQVSA-O
MW446.55 g/mol
LogP1.60
Rot. Bonds12

About [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium

[3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (PubChem CID 91577994) has the molecular formula C21H41N3O5P+ and a molecular weight of 446.55 g/mol. Its IUPAC name is [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.

Molecular Properties

Compound Name[3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
PubChem CID91577994
Molecular FormulaC21H41N3O5P+
Molecular Weight446.55 g/mol
Exact Mass446.28
IUPAC Name[3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
SMILESCCC(C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1
InChIInChI=1S/C21H40N3O5P/c1-5-15(4)19(24-20(26)18(22)14(2)3)21(27)23-11-17(25)13-30(28,29)12-16-9-7-6-8-10-16/h14-16,18-19,28-29H,5-13,22H2,1-4H3,(H-,23,24,26,27)/p+1/t15?,18-,19+/m0/s1
InChIKeyIZBPMMCTPRMOBQ-AOWWOYQVSA-O
XLogP1.60
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91068519
[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91044412
[3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91517842
cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium
CID 91360513
[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 69466363
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide
CID 10458991
(2R)-2-amino-N-(2-cyclohexylethyl)-3-methylbutanamide
CID 79012516
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18232401
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162674551
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid
CID 18745284

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The IUPAC name of [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (CID 91577994) is [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.
What is the SMILES notation for [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The canonical SMILES for [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is CCC(C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1.
What is the InChIKey of [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The InChIKey is IZBPMMCTPRMOBQ-AOWWOYQVSA-O. The full InChI is InChI=1S/C21H40N3O5P/c1-5-15(4)19(24-20(26)18(22)14(2)3)21(27)23-11-17(25)13-30(28,29)12-16-9-7-6-8-10-16/h14-16,18-19,28-29H,5-13,22H2,1-4H3,(H-,23,24,26,27)/p+1/t15?,18-,19+/m0/s1.
What are the key properties of [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
[3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium has a molecular weight of 446.55 g/mol, XLogP of 1.60, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is sourced from PubChem (CID 91577994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).