(2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C37H51B2F2N5O12 — CID 167646854

IUPAC(2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC[C@@H](CCCCNC(=O)[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1F)NC(=O)c1ccc(B(O)O)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C37H51B2F2N5O12/c1-3-22(36(52)46-18-8-11-30(46)35(51)45-31(21(2)47)37(53)54)9-4-6-17-43-34(50)29(44-33(49)26-15-13-24(39(57)58)20-28(26)41)10-5-7-16-42-32(48)25-14-12-23(38(55)56)19-27(25)40/h12-15,19-22,29-31,47,55-58H,3-11,16-18H2,1-2H3,(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,53,54)/t21-,22+,29-,30+,31+/m1/s1
InChIKeyPZPXYMSGDHEEII-KNKWIJBHSA-N
MW817.46 g/mol
LogP-1.72
Rot. Bonds22

About (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 167646854) has the molecular formula C37H51B2F2N5O12 and a molecular weight of 817.46 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID167646854
Molecular FormulaC37H51B2F2N5O12
Molecular Weight817.46 g/mol
Exact Mass817.37
IUPAC Name(2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC[C@@H](CCCCNC(=O)[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1F)NC(=O)c1ccc(B(O)O)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C37H51B2F2N5O12/c1-3-22(36(52)46-18-8-11-30(46)35(51)45-31(21(2)47)37(53)54)9-4-6-17-43-34(50)29(44-33(49)26-15-13-24(39(57)58)20-28(26)41)10-5-7-16-42-32(48)25-14-12-23(38(55)56)19-27(25)40/h12-15,19-22,29-31,47,55-58H,3-11,16-18H2,1-2H3,(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,53,54)/t21-,22+,29-,30+,31+/m1/s1
InChIKeyPZPXYMSGDHEEII-KNKWIJBHSA-N
XLogP-1.72
TPSA275.16 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.46
LogP ≤ 5-1.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid
CID 155640883
(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 118063861
2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18749776
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 25128099
methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
CID 18603142
5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304585
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232874
(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 126843258
N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
CID 58590558
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18502098
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18297114
2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18237227

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 167646854) is (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CC[C@@H](CCCCNC(=O)[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1F)NC(=O)c1ccc(B(O)O)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is PZPXYMSGDHEEII-KNKWIJBHSA-N. The full InChI is InChI=1S/C37H51B2F2N5O12/c1-3-22(36(52)46-18-8-11-30(46)35(51)45-31(21(2)47)37(53)54)9-4-6-17-43-34(50)29(44-33(49)26-15-13-24(39(57)58)20-28(26)41)10-5-7-16-42-32(48)25-14-12-23(38(55)56)19-27(25)40/h12-15,19-22,29-31,47,55-58H,3-11,16-18H2,1-2H3,(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,53,54)/t21-,22+,29-,30+,31+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 817.46 g/mol, XLogP of -1.72, 22 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 167646854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).