(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C27H37N7O10 — CID 175813895

IUPAC(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C27H37N7O10/c1-12(23(39)34-22(13(2)35)26(42)32-18(27(43)44)7-8-21(37)38)31-25(41)19(10-20(29)36)33-24(40)16(28)9-14-11-30-17-6-4-3-5-15(14)17/h3-6,11-13,16,18-19,22,30,35H,7-10,28H2,1-2H3,(H2,29,36)(H,31,41)(H,32,42)(H,33,40)(H,34,39)(H,37,38)(H,43,44)/t12-,13+,16-,18-,19-,22-/m0/s1
InChIKeyOKAYGLIWYWZJEW-ILNWWHJQSA-N
MW619.63 g/mol
LogP-2.80
Rot. Bonds17

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 175813895) has the molecular formula C27H37N7O10 and a molecular weight of 619.63 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID175813895
Molecular FormulaC27H37N7O10
Molecular Weight619.63 g/mol
Exact Mass619.26
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C27H37N7O10/c1-12(23(39)34-22(13(2)35)26(42)32-18(27(43)44)7-8-21(37)38)31-25(41)19(10-20(29)36)33-24(40)16(28)9-14-11-30-17-6-4-3-5-15(14)17/h3-6,11-13,16,18-19,22,30,35H,7-10,28H2,1-2H3,(H2,29,36)(H,31,41)(H,32,42)(H,33,40)(H,34,39)(H,37,38)(H,43,44)/t12-,13+,16-,18-,19-,22-/m0/s1
InChIKeyOKAYGLIWYWZJEW-ILNWWHJQSA-N
XLogP-2.80
TPSA296.13 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 5-2.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19944370
5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19942098
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 19942168
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 19944367
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19943183
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22658576
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
CID 19949626
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19948538
2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]pentanedioic acid
CID 19944449
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 19948477
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 145458497
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 175813895) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is OKAYGLIWYWZJEW-ILNWWHJQSA-N. The full InChI is InChI=1S/C27H37N7O10/c1-12(23(39)34-22(13(2)35)26(42)32-18(27(43)44)7-8-21(37)38)31-25(41)19(10-20(29)36)33-24(40)16(28)9-14-11-30-17-6-4-3-5-15(14)17/h3-6,11-13,16,18-19,22,30,35H,7-10,28H2,1-2H3,(H2,29,36)(H,31,41)(H,32,42)(H,33,40)(H,34,39)(H,37,38)(H,43,44)/t12-,13+,16-,18-,19-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 619.63 g/mol, XLogP of -2.80, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175813895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).