[1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid

C31H51N6O10P — CID 20832568

IUPAC[1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCP(=O)(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIInChI=1S/C31H51N6O10P/c1-17(2)25(30(43)37-26(18(3)4)31(44)47-7)35-23(39)13-14-48(45,46)24(15-21-11-9-8-10-12-21)36-28(41)20(6)33-27(40)19(5)34-29(42)22(32)16-38/h8-12,17-20,22,24-26,38H,13-16,32H2,1-7H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41)(H,37,43)(H,45,46)/t19-,20-,22-,24?,25-,26-/m0/s1
InChIKeyQNEGZKIGTFPZCG-YRAAAGIHSA-N
MW698.76 g/mol
LogP-0.88
Rot. Bonds19

About [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid

[1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid (PubChem CID 20832568) has the molecular formula C31H51N6O10P and a molecular weight of 698.76 g/mol. Its IUPAC name is [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid.

Molecular Properties

Compound Name[1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid
PubChem CID20832568
Molecular FormulaC31H51N6O10P
Molecular Weight698.76 g/mol
Exact Mass698.34
IUPAC Name[1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCP(=O)(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIInChI=1S/C31H51N6O10P/c1-17(2)25(30(43)37-26(18(3)4)31(44)47-7)35-23(39)13-14-48(45,46)24(15-21-11-9-8-10-12-21)36-28(41)20(6)33-27(40)19(5)34-29(42)22(32)16-38/h8-12,17-20,22,24-26,38H,13-16,32H2,1-7H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41)(H,37,43)(H,45,46)/t19-,20-,22-,24?,25-,26-/m0/s1
InChIKeyQNEGZKIGTFPZCG-YRAAAGIHSA-N
XLogP-0.88
TPSA255.35 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 5-0.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18224165
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 14521288
methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 123988740
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 11657827
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18742687
benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 14211504
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18745030
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid?
The IUPAC name of [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid (CID 20832568) is [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid.
What is the SMILES notation for [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid?
The canonical SMILES for [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCP(=O)(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C.
What is the InChIKey of [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid?
The InChIKey is QNEGZKIGTFPZCG-YRAAAGIHSA-N. The full InChI is InChI=1S/C31H51N6O10P/c1-17(2)25(30(43)37-26(18(3)4)31(44)47-7)35-23(39)13-14-48(45,46)24(15-21-11-9-8-10-12-21)36-28(41)20(6)33-27(40)19(5)34-29(42)22(32)16-38/h8-12,17-20,22,24-26,38H,13-16,32H2,1-7H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41)(H,37,43)(H,45,46)/t19-,20-,22-,24?,25-,26-/m0/s1.
What are the key properties of [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid?
[1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid has a molecular weight of 698.76 g/mol, XLogP of -0.88, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 20832568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).