4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C18H24N4O5 — CID 18223312

IUPAC4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H24N4O5/c19-12(9-11-5-2-1-3-6-11)17(25)22-8-4-7-14(22)16(24)21-13(18(26)27)10-15(20)23/h1-3,5-6,12-14H,4,7-10,19H2,(H2,20,23)(H,21,24)(H,26,27)
InChIKeyRVEVENLSADZUMS-UHFFFAOYSA-N
MW376.41 g/mol
LogP-1.01
Rot. Bonds8

About 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18223312) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18223312
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H24N4O5/c19-12(9-11-5-2-1-3-6-11)17(25)22-8-4-7-14(22)16(24)21-13(18(26)27)10-15(20)23/h1-3,5-6,12-14H,4,7-10,19H2,(H2,20,23)(H,21,24)(H,26,27)
InChIKeyRVEVENLSADZUMS-UHFFFAOYSA-N
XLogP-1.01
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 101002561
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252351
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18742962
4-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482616
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
(2S)-4-amino-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 71347145
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 22658023
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22703536
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18223312) is 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RVEVENLSADZUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c19-12(9-11-5-2-1-3-6-11)17(25)22-8-4-7-14(22)16(24)21-13(18(26)27)10-15(20)23/h1-3,5-6,12-14H,4,7-10,19H2,(H2,20,23)(H,21,24)(H,26,27).
What are the key properties of 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 376.41 g/mol, XLogP of -1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18223312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).