cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium

C20H37N3O5P+ — CID 91360513

IUPACcyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1
InChIInChI=1S/C20H36N3O5P/c1-14(2)18(23-19(25)17-9-6-10-21-17)20(26)22-11-16(24)13-29(27,28)12-15-7-4-3-5-8-15/h14-15,17-18,21,27-28H,3-13H2,1-2H3,(H-,22,23,25,26)/p+1/t17-,18-/m0/s1
InChIKeyMFANELNGCFXJBU-ROUUACIJSA-O
MW430.51 g/mol
LogP0.98
Rot. Bonds10

About cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium

cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium (PubChem CID 91360513) has the molecular formula C20H37N3O5P+ and a molecular weight of 430.51 g/mol. Its IUPAC name is cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium.

Molecular Properties

Compound Namecyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium
PubChem CID91360513
Molecular FormulaC20H37N3O5P+
Molecular Weight430.51 g/mol
Exact Mass430.25
IUPAC Namecyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1
InChIInChI=1S/C20H36N3O5P/c1-14(2)18(23-19(25)17-9-6-10-21-17)20(26)22-11-16(24)13-29(27,28)12-15-7-4-3-5-8-15/h14-15,17-18,21,27-28H,3-13H2,1-2H3,(H-,22,23,25,26)/p+1/t17-,18-/m0/s1
InChIKeyMFANELNGCFXJBU-ROUUACIJSA-O
XLogP0.98
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.98
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

(2S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 102282932
2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetic acid
CID 145457589
[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
(2R)-N-(1-amino-3-methyl-1-oxobutan-2-yl)piperidine-2-carboxamide
CID 106344923
2-[2-(pyrrolidine-2-carbonylamino)propanoylamino]acetic acid
CID 18223425
2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid
CID 114240096
(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid
CID 25126477
N-[(1R)-1-hydroxyethyl]pyrrolidine-2-carboxamide
CID 175256598
(2S,3R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 104965322
(2S)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 57438438
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 51387302

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium?
The IUPAC name of cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium (CID 91360513) is cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium.
What is the SMILES notation for cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium?
The canonical SMILES for cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium is CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1.
What is the InChIKey of cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium?
The InChIKey is MFANELNGCFXJBU-ROUUACIJSA-O. The full InChI is InChI=1S/C20H36N3O5P/c1-14(2)18(23-19(25)17-9-6-10-21-17)20(26)22-11-16(24)13-29(27,28)12-15-7-4-3-5-8-15/h14-15,17-18,21,27-28H,3-13H2,1-2H3,(H-,22,23,25,26)/p+1/t17-,18-/m0/s1.
What are the key properties of cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium?
cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium has a molecular weight of 430.51 g/mol, XLogP of 0.98, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-dihydroxy-[3-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-2-oxopropyl]phosphanium is sourced from PubChem (CID 91360513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).