1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C27H36N4O5 — CID 129199472

IUPAC1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCO)Cc1ccccc1
InChIInChI=1S/C27H36N4O5/c28-22(17-20-10-5-2-6-11-20)27(36)31-14-7-12-24(31)26(35)30-23(18-33)25(34)29-21(13-15-32)16-19-8-3-1-4-9-19/h1-6,8-11,21-24,32-33H,7,12-18,28H2,(H,29,34)(H,30,35)
InChIKeyZBBQKGZUFNYGEY-UHFFFAOYSA-N
MW496.61 g/mol
LogP0.13
Rot. Bonds12

About 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 129199472) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID129199472
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCO)Cc1ccccc1
InChIInChI=1S/C27H36N4O5/c28-22(17-20-10-5-2-6-11-20)27(36)31-14-7-12-24(31)26(35)30-23(18-33)25(34)29-21(13-15-32)16-19-8-3-1-4-9-19/h1-6,8-11,21-24,32-33H,7,12-18,28H2,(H,29,34)(H,30,35)
InChIKeyZBBQKGZUFNYGEY-UHFFFAOYSA-N
XLogP0.13
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575982
4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18616075
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575859
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18742974
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 10167332
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 10153620
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18742962
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 10395682

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 129199472) is 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCO)Cc1ccccc1.
What is the InChIKey of 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZBBQKGZUFNYGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c28-22(17-20-10-5-2-6-11-20)27(36)31-14-7-12-24(31)26(35)30-23(18-33)25(34)29-21(13-15-32)16-19-8-3-1-4-9-19/h1-6,8-11,21-24,32-33H,7,12-18,28H2,(H,29,34)(H,30,35).
What are the key properties of 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 0.13, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129199472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).