1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide

C21H32N4O4 — CID 59517977

IUPAC1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCCC1C(=O)N[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H32N4O4/c1-13(2)18(24-19(27)14(3)22)21(29)25-11-7-10-16(25)20(28)23-17(26)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18,26H,7,10-12,22H2,1-3H3,(H,23,28)(H,24,27)/t14-,16?,17+,18-/m0/s1
InChIKeyPABHDRYKSZAIRA-QVSBOGRUSA-N
MW404.51 g/mol
LogP0.14
Rot. Bonds8

About 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 59517977) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID59517977
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCCC1C(=O)N[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H32N4O4/c1-13(2)18(24-19(27)14(3)22)21(29)25-11-7-10-16(25)20(28)23-17(26)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18,26H,7,10-12,22H2,1-3H3,(H,23,28)(H,24,27)/t14-,16?,17+,18-/m0/s1
InChIKeyPABHDRYKSZAIRA-QVSBOGRUSA-N
XLogP0.14
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18239222
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
CID 25241677
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10297534
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10230823
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide (CID 59517977) is 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCCC1C(=O)N[C@H](O)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is PABHDRYKSZAIRA-QVSBOGRUSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-13(2)18(24-19(27)14(3)22)21(29)25-11-7-10-16(25)20(28)23-17(26)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18,26H,7,10-12,22H2,1-3H3,(H,23,28)(H,24,27)/t14-,16?,17+,18-/m0/s1.
What are the key properties of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide?
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59517977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).