(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid

C30H40N4O10 — CID 102495580

IUPAC(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N1CC(O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H40N4O10/c1-16(35)24(31)29(41)34-14-20(37)13-22(34)27(39)33-26(28(40)32-25(17(2)36)30(42)43)23(38)12-18-8-10-21(11-9-18)44-15-19-6-4-3-5-7-19/h3-11,16-17,20,22-26,35-38H,12-15,31H2,1-2H3,(H,32,40)(H,33,39)(H,42,43)/t16-,17-,20?,22+,23-,24+,25+,26+/m1/s1
InChIKeyOVTIXAFPUHXEIJ-CKCVQGCPSA-N
MW616.67 g/mol
LogP-1.73
Rot. Bonds14

About (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 102495580) has the molecular formula C30H40N4O10 and a molecular weight of 616.67 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid
PubChem CID102495580
Molecular FormulaC30H40N4O10
Molecular Weight616.67 g/mol
Exact Mass616.27
IUPAC Name(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N1CC(O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H40N4O10/c1-16(35)24(31)29(41)34-14-20(37)13-22(34)27(39)33-26(28(40)32-25(17(2)36)30(42)43)23(38)12-18-8-10-21(11-9-18)44-15-19-6-4-3-5-7-19/h3-11,16-17,20,22-26,35-38H,12-15,31H2,1-2H3,(H,32,40)(H,33,39)(H,42,43)/t16-,17-,20?,22+,23-,24+,25+,26+/m1/s1
InChIKeyOVTIXAFPUHXEIJ-CKCVQGCPSA-N
XLogP-1.73
TPSA231.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 5-1.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide
CID 170183920
(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175729867
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
(2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide
CID 174026288
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 175902548
1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158237
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18751013
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 175930701
(4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 175843749

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid (CID 102495580) is (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](N)C(=O)N1CC(O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is OVTIXAFPUHXEIJ-CKCVQGCPSA-N. The full InChI is InChI=1S/C30H40N4O10/c1-16(35)24(31)29(41)34-14-20(37)13-22(34)27(39)33-26(28(40)32-25(17(2)36)30(42)43)23(38)12-18-8-10-21(11-9-18)44-15-19-6-4-3-5-7-19/h3-11,16-17,20,22-26,35-38H,12-15,31H2,1-2H3,(H,32,40)(H,33,39)(H,42,43)/t16-,17-,20?,22+,23-,24+,25+,26+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 616.67 g/mol, XLogP of -1.73, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 102495580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).