(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide

C24H35FN10O7 — CID 169185896

IUPAC(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1nn[nH]n1)[C@@H](C)O)C(N)=O
InChIInChI=1S/C24H35FN10O7/c1-11(36)18(20(27)39)30-23(42)24(3,9-13-6-4-5-7-14(13)25)31-22(41)19(12(2)37)29-17(38)10-28-21(40)15(26)8-16-32-34-35-33-16/h4-7,11-12,15,18-19,36-37H,8-10,26H2,1-3H3,(H2,27,39)(H,28,40)(H,29,38)(H,30,42)(H,31,41)(H,32,33,34,35)/t11-,12-,15+,18+,19+,24+/m1/s1
InChIKeyHDVPBMBLKYXLTD-GWLUIYDHSA-N
MW594.61 g/mol
LogP-4.34
Rot. Bonds15

About (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide

(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide (PubChem CID 169185896) has the molecular formula C24H35FN10O7 and a molecular weight of 594.61 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide
PubChem CID169185896
Molecular FormulaC24H35FN10O7
Molecular Weight594.61 g/mol
Exact Mass594.27
IUPAC Name(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1nn[nH]n1)[C@@H](C)O)C(N)=O
InChIInChI=1S/C24H35FN10O7/c1-11(36)18(20(27)39)30-23(42)24(3,9-13-6-4-5-7-14(13)25)31-22(41)19(12(2)37)29-17(38)10-28-21(40)15(26)8-16-32-34-35-33-16/h4-7,11-12,15,18-19,36-37H,8-10,26H2,1-3H3,(H2,27,39)(H,28,40)(H,29,38)(H,30,42)(H,31,41)(H,32,33,34,35)/t11-,12-,15+,18+,19+,24+/m1/s1
InChIKeyHDVPBMBLKYXLTD-GWLUIYDHSA-N
XLogP-4.34
TPSA280.43 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 5-4.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 168274060
(2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 118548834
(S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-3-(4-((2H-tetrazol-5-yl)methyl)phenyl)-2-acetamidopropanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-5-amino-5-oxopentanamido)-3-hydroxybutanamido)-3-methylbutanoic acid
CID 44432285
(2S)-N-[(1S,2S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S)-1-[(2S)-2-[(2S)-2-acetamido-3-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]propanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}pentanediamide
CID 24768179
Ac-Phe(tetrazol-5-yl)(tetrazol-5-yl)-Leu-D-Pro-Gln-Thr-Val-NH2
CID 44372270
(2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 177660137
(2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 155206759
(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide
CID 169185853
(Z)-amino-[(3S)-3-[(3-amino-2,2-dimethyl-3-oxopropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium
CID 169185876
H-Ala(tetrazol-5-yl)(tetrazol-5-yl)-Gly-Thr(tBu)-aMePhe(2-F)-Thr(tBu)-Ser(tBu)-Asp(OtBu)(OtBu)-OH
CID 169300206
H-Ala(tetrazol-5-yl)(tetrazol-5-yl)-Gly-Thr-aMePhe(2-F)-Thr-al
CID 170211098
(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide
CID 170211099

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide (CID 169185896) is (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide is C[C@@H](O)[C@H](NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1nn[nH]n1)[C@@H](C)O)C(N)=O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide?
The InChIKey is HDVPBMBLKYXLTD-GWLUIYDHSA-N. The full InChI is InChI=1S/C24H35FN10O7/c1-11(36)18(20(27)39)30-23(42)24(3,9-13-6-4-5-7-14(13)25)31-22(41)19(12(2)37)29-17(38)10-28-21(40)15(26)8-16-32-34-35-33-16/h4-7,11-12,15,18-19,36-37H,8-10,26H2,1-3H3,(H2,27,39)(H,28,40)(H,29,38)(H,30,42)(H,31,41)(H,32,33,34,35)/t11-,12-,15+,18+,19+,24+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide?
(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide has a molecular weight of 594.61 g/mol, XLogP of -4.34, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 169185896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).