(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C27H39N7O10 — CID 44596614

IUPAC(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C27H39N7O10/c1-14(36)22(29)26(42)32-17(11-20(28)37)24(40)31-16(10-15-6-3-2-4-7-15)23(39)30-12-21(38)34-9-5-8-19(34)25(41)33-18(13-35)27(43)44/h2-4,6-7,14,16-19,22,35-36H,5,8-13,29H2,1H3,(H2,28,37)(H,30,39)(H,31,40)(H,32,42)(H,33,41)(H,43,44)/t14-,16-,17+,18+,19+,22+/m1/s1
InChIKeyCLPLQESAIITXGC-NWJQCDRGSA-N
MW621.65 g/mol
LogP-4.55
Rot. Bonds16

About (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 44596614) has the molecular formula C27H39N7O10 and a molecular weight of 621.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID44596614
Molecular FormulaC27H39N7O10
Molecular Weight621.65 g/mol
Exact Mass621.28
IUPAC Name(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C27H39N7O10/c1-14(36)22(29)26(42)32-17(11-20(28)37)24(40)31-16(10-15-6-3-2-4-7-15)23(39)30-12-21(38)34-9-5-8-19(34)25(41)33-18(13-35)27(43)44/h2-4,6-7,14,16-19,22,35-36H,5,8-13,29H2,1H3,(H2,28,37)(H,30,39)(H,31,40)(H,32,42)(H,33,41)(H,43,44)/t14-,16-,17+,18+,19+,22+/m1/s1
InChIKeyCLPLQESAIITXGC-NWJQCDRGSA-N
XLogP-4.55
TPSA283.58 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 5-4.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18750342
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
CID 6400604
(3S)-3-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 162672791
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18742962
(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175727770
(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 91754573
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18751059
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 11535178
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10147573
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25192434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 44596614) is (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is CLPLQESAIITXGC-NWJQCDRGSA-N. The full InChI is InChI=1S/C27H39N7O10/c1-14(36)22(29)26(42)32-17(11-20(28)37)24(40)31-16(10-15-6-3-2-4-7-15)23(39)30-12-21(38)34-9-5-8-19(34)25(41)33-18(13-35)27(43)44/h2-4,6-7,14,16-19,22,35-36H,5,8-13,29H2,1H3,(H2,28,37)(H,30,39)(H,31,40)(H,32,42)(H,33,41)(H,43,44)/t14-,16-,17+,18+,19+,22+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 621.65 g/mol, XLogP of -4.55, 16 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 44596614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).