(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C22H31N3O7 — CID 22822724

IUPAC(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H31N3O7/c1-15(19(26)25-13-7-11-18(25)21(29)30)24-17(20(27)28)10-5-6-12-23-22(31)32-14-16-8-3-2-4-9-16/h2-4,8-9,15,17-18,24H,5-7,10-14H2,1H3,(H,23,31)(H,27,28)(H,29,30)/t15?,17-,18-/m0/s1
InChIKeyZXHGKFHNNGXVAB-BEEDKBRMSA-N
MW449.50 g/mol
LogP1.59
Rot. Bonds12

About (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22822724) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22822724
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H31N3O7/c1-15(19(26)25-13-7-11-18(25)21(29)30)24-17(20(27)28)10-5-6-12-23-22(31)32-14-16-8-3-2-4-9-16/h2-4,8-9,15,17-18,24H,5-7,10-14H2,1H3,(H,23,31)(H,27,28)(H,29,30)/t15?,17-,18-/m0/s1
InChIKeyZXHGKFHNNGXVAB-BEEDKBRMSA-N
XLogP1.59
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid
CID 67852572
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-1-[(2S)-2-[[(1R)-10-amino-1-carboxydecyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927715
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 54232398
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide
CID 159072036
3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 21273928

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 22822724) is (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZXHGKFHNNGXVAB-BEEDKBRMSA-N. The full InChI is InChI=1S/C22H31N3O7/c1-15(19(26)25-13-7-11-18(25)21(29)30)24-17(20(27)28)10-5-6-12-23-22(31)32-14-16-8-3-2-4-9-16/h2-4,8-9,15,17-18,24H,5-7,10-14H2,1H3,(H,23,31)(H,27,28)(H,29,30)/t15?,17-,18-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 1.59, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22822724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).