(2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C29H35N5O6 — CID 89286449

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESC=C([C@@H](N)CO)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C29H35N5O6/c1-17(22(30)16-35)34-12-4-7-26(34)28(38)32-24(14-19-15-31-23-6-3-2-5-21(19)23)27(37)33-25(29(39)40)13-18-8-10-20(36)11-9-18/h2-3,5-6,8-11,15,22,24-26,31,35-36H,1,4,7,12-14,16,30H2,(H,32,38)(H,33,37)(H,39,40)/t22-,24-,25-,26-/m0/s1
InChIKeyKPTBJPPJOXMBNP-GKXKVECMSA-N
MW549.63 g/mol
LogP1.01
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 89286449) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID89286449
Molecular FormulaC29H35N5O6
Molecular Weight549.63 g/mol
Exact Mass549.26
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESC=C([C@@H](N)CO)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C29H35N5O6/c1-17(22(30)16-35)34-12-4-7-26(34)28(38)32-24(14-19-15-31-23-6-3-2-5-21(19)23)27(37)33-25(29(39)40)13-18-8-10-20(36)11-9-18/h2-3,5-6,8-11,15,22,24-26,31,35-36H,1,4,7,12-14,16,30H2,(H,32,38)(H,33,37)(H,39,40)/t22-,24-,25-,26-/m0/s1
InChIKeyKPTBJPPJOXMBNP-GKXKVECMSA-N
XLogP1.01
TPSA181.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 51.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10327546
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232121
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19949514
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19999476
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999495
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297374
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18297355
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 19951502
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18744651
3-amino-4-[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252366
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18498583
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10124007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 89286449) is (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C=C([C@@H](N)CO)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KPTBJPPJOXMBNP-GKXKVECMSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-17(22(30)16-35)34-12-4-7-26(34)28(38)32-24(14-19-15-31-23-6-3-2-5-21(19)23)27(37)33-25(29(39)40)13-18-8-10-20(36)11-9-18/h2-3,5-6,8-11,15,22,24-26,31,35-36H,1,4,7,12-14,16,30H2,(H,32,38)(H,33,37)(H,39,40)/t22-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 1.01, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 89286449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).