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

C32H38N6O7 — CID 21121478

IUPAC2-[[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
SMILESNC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C32H38N6O7/c33-23(15-19-9-11-21(39)12-10-19)31(44)37-13-4-8-27(37)30(43)36-25(16-20-17-34-24-6-2-1-5-22(20)24)32(45)38-14-3-7-26(38)29(42)35-18-28(40)41/h1-2,5-6,9-12,17,23,25-27,34,39H,3-4,7-8,13-16,18,33H2,(H,35,42)(H,36,43)(H,40,41)
InChIKeyPRQYYQIJLHOBDO-UHFFFAOYSA-N
MW618.69 g/mol
LogP0.65
Rot. Bonds11

About 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

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 (PubChem CID 21121478) has the molecular formula C32H38N6O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID21121478
Molecular FormulaC32H38N6O7
Molecular Weight618.69 g/mol
Exact Mass618.28
IUPAC Name2-[[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
SMILESNC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C32H38N6O7/c33-23(15-19-9-11-21(39)12-10-19)31(44)37-13-4-8-27(37)30(43)36-25(16-20-17-34-24-6-2-1-5-22(20)24)32(45)38-14-3-7-26(38)29(42)35-18-28(40)41/h1-2,5-6,9-12,17,23,25-27,34,39H,3-4,7-8,13-16,18,33H2,(H,35,42)(H,36,43)(H,40,41)
InChIKeyPRQYYQIJLHOBDO-UHFFFAOYSA-N
XLogP0.65
TPSA198.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 19949508
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232121
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
2-[[1-[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18239612
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 75049690
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-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 19947929
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
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-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
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
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-3,5-ditritiophenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10699033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 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?
The InChIKey is PRQYYQIJLHOBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O7/c33-23(15-19-9-11-21(39)12-10-19)31(44)37-13-4-8-27(37)30(43)36-25(16-20-17-34-24-6-2-1-5-22(20)24)32(45)38-14-3-7-26(38)29(42)35-18-28(40)41/h1-2,5-6,9-12,17,23,25-27,34,39H,3-4,7-8,13-16,18,33H2,(H,35,42)(H,36,43)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 618.69 g/mol, XLogP of 0.65, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21121478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).