hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium

C20H36N4O7P+ — CID 42626882

IUPAChydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P+](=O)O
InChIInChI=1S/C20H35N4O7P/c1-11(2)17(32(29)30)23-16(26)14-9-8-10-24(14)18(27)13(4)21-15(25)12(3)22-19(28)31-20(5,6)7/h11-14,17H,8-10H2,1-7H3,(H3-,21,22,23,25,26,28,29,30)/p+1/t12-,13-,14-,17+/m0/s1
InChIKeyYPYVJNGEJVFZDX-AYMQEEERSA-O
MW475.50 g/mol
LogP1.23
Rot. Bonds8

About hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium

hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium (PubChem CID 42626882) has the molecular formula C20H36N4O7P+ and a molecular weight of 475.50 g/mol. Its IUPAC name is hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium
PubChem CID42626882
Molecular FormulaC20H36N4O7P+
Molecular Weight475.50 g/mol
Exact Mass475.23
IUPAC Namehydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P+](=O)O
InChIInChI=1S/C20H35N4O7P/c1-11(2)17(32(29)30)23-16(26)14-9-8-10-24(14)18(27)13(4)21-15(25)12(3)22-19(28)31-20(5,6)7/h11-14,17H,8-10H2,1-7H3,(H3-,21,22,23,25,26,28,29,30)/p+1/t12-,13-,14-,17+/m0/s1
InChIKeyYPYVJNGEJVFZDX-AYMQEEERSA-O
XLogP1.23
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 87982748
tert-butyl N-[(2R)-1-[(2R)-2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 118327184
ethyl N-methyl-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]carbamate
CID 54384473
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
tert-butyl N-[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 124718139
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 7289325
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971296
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 51056037
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
CID 12968644
tert-butyl N-[2-[(2S)-2-[[(2S)-1-(2-methylhydrazinyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 11810805
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884

Frequently Asked Questions

What is the IUPAC name of hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium?
The IUPAC name of hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium (CID 42626882) is hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium.
What is the SMILES notation for hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium?
The canonical SMILES for hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P+](=O)O.
What is the InChIKey of hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium?
The InChIKey is YPYVJNGEJVFZDX-AYMQEEERSA-O. The full InChI is InChI=1S/C20H35N4O7P/c1-11(2)17(32(29)30)23-16(26)14-9-8-10-24(14)18(27)13(4)21-15(25)12(3)22-19(28)31-20(5,6)7/h11-14,17H,8-10H2,1-7H3,(H3-,21,22,23,25,26,28,29,30)/p+1/t12-,13-,14-,17+/m0/s1.
What are the key properties of hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium?
hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium has a molecular weight of 475.50 g/mol, XLogP of 1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium is sourced from PubChem (CID 42626882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).