[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium

C29H45N3O10P+ — CID 67478295

IUPAC[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium
SMILESCCCCOC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(C)=O)[C@@H](C)OC(=O)OCO[P+](C)=O
InChIInChI=1S/C29H44N3O10P/c1-7-8-16-39-28(36)25(20(4)42-29(37)40-18-41-43(6)38)32-27(35)24(17-19(2)3)31-26(34)23(30-21(5)33)15-14-22-12-10-9-11-13-22/h9-13,19-20,23-25H,7-8,14-18H2,1-6H3,(H2-,30,31,32,33,34,35)/p+1/t20-,23+,24+,25+/m1/s1
InChIKeyUGCQNDOUNMEXKB-OCFYOKIWSA-O
MW626.66 g/mol
LogP3.37
Rot. Bonds19

About [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium (PubChem CID 67478295) has the molecular formula C29H45N3O10P+ and a molecular weight of 626.66 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium
PubChem CID67478295
Molecular FormulaC29H45N3O10P+
Molecular Weight626.66 g/mol
Exact Mass626.28
IUPAC Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium
SMILESCCCCOC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(C)=O)[C@@H](C)OC(=O)OCO[P+](C)=O
InChIInChI=1S/C29H44N3O10P/c1-7-8-16-39-28(36)25(20(4)42-29(37)40-18-41-43(6)38)32-27(35)24(17-19(2)3)31-26(34)23(30-21(5)33)15-14-22-12-10-9-11-13-22/h9-13,19-20,23-25H,7-8,14-18H2,1-6H3,(H2-,30,31,32,33,34,35)/p+1/t20-,23+,24+,25+/m1/s1
InChIKeyUGCQNDOUNMEXKB-OCFYOKIWSA-O
XLogP3.37
TPSA175.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.66
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium with MolForge

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Related Compounds

benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 59706043
butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 67478519
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
(2S)-2-amino-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide;hydrochloride
CID 67641552
benzyl (2S)-2-[[(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate
CID 146175373
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 139802000

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium?
The IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium (CID 67478295) is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium.
What is the SMILES notation for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium?
The canonical SMILES for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium is CCCCOC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(C)=O)[C@@H](C)OC(=O)OCO[P+](C)=O.
What is the InChIKey of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium?
The InChIKey is UGCQNDOUNMEXKB-OCFYOKIWSA-O. The full InChI is InChI=1S/C29H44N3O10P/c1-7-8-16-39-28(36)25(20(4)42-29(37)40-18-41-43(6)38)32-27(35)24(17-19(2)3)31-26(34)23(30-21(5)33)15-14-22-12-10-9-11-13-22/h9-13,19-20,23-25H,7-8,14-18H2,1-6H3,(H2-,30,31,32,33,34,35)/p+1/t20-,23+,24+,25+/m1/s1.
What are the key properties of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium?
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium has a molecular weight of 626.66 g/mol, XLogP of 3.37, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium is sourced from PubChem (CID 67478295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).