2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C27H31N5O6 — CID 19949508

IUPAC2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C27H31N5O6/c28-20(13-17-14-29-21-5-2-1-4-19(17)21)25(36)31-22(12-16-7-9-18(33)10-8-16)27(38)32-11-3-6-23(32)26(37)30-15-24(34)35/h1-2,4-5,7-10,14,20,22-23,29,33H,3,6,11-13,15,28H2,(H,30,37)(H,31,36)(H,34,35)
InChIKeyASLIBKJEFCGXST-UHFFFAOYSA-N
MW521.57 g/mol
LogP0.66
Rot. Bonds10

About 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 19949508) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID19949508
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Name2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C27H31N5O6/c28-20(13-17-14-29-21-5-2-1-4-19(17)21)25(36)31-22(12-16-7-9-18(33)10-8-16)27(38)32-11-3-6-23(32)26(37)30-15-24(34)35/h1-2,4-5,7-10,14,20,22-23,29,33H,3,6,11-13,15,28H2,(H,30,37)(H,31,36)(H,34,35)
InChIKeyASLIBKJEFCGXST-UHFFFAOYSA-N
XLogP0.66
TPSA177.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 21121478
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
4-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 19949503
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19949295
5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 19949507
2-[[1-[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18239612
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-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19949435
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
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19949235
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483852
2-[[1-[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19951103

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 19949508) is 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is ASLIBKJEFCGXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c28-20(13-17-14-29-21-5-2-1-4-19(17)21)25(36)31-22(12-16-7-9-18(33)10-8-16)27(38)32-11-3-6-23(32)26(37)30-15-24(34)35/h1-2,4-5,7-10,14,20,22-23,29,33H,3,6,11-13,15,28H2,(H,30,37)(H,31,36)(H,34,35).
What are the key properties of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 521.57 g/mol, XLogP of 0.66, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 19949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).