(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid

C21H29N7O5 — CID 174392192

IUPAC(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
SMILESCNc1c(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3)C(=O)O)cc2)c(=O)n(NC)c(=O)n1NC
InChIInChI=1S/C21H29N7O5/c1-22-17-16(19(30)28(24-3)21(33)27(17)23-2)13-8-6-12(7-9-13)11-15(20(31)32)26-18(29)14-5-4-10-25-14/h6-9,14-15,22-25H,4-5,10-11H2,1-3H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1
InChIKeyPRDAMLWGSJVFSO-GJZGRUSLSA-N
MW459.51 g/mol
LogP-1.07
Rot. Bonds9

About (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid

(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 174392192) has the molecular formula C21H29N7O5 and a molecular weight of 459.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
PubChem CID174392192
Molecular FormulaC21H29N7O5
Molecular Weight459.51 g/mol
Exact Mass459.22
IUPAC Name(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
SMILESCNc1c(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3)C(=O)O)cc2)c(=O)n(NC)c(=O)n1NC
InChIInChI=1S/C21H29N7O5/c1-22-17-16(19(30)28(24-3)21(33)27(17)23-2)13-8-6-12(7-9-13)11-15(20(31)32)26-18(29)14-5-4-10-25-14/h6-9,14-15,22-25H,4-5,10-11H2,1-3H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1
InChIKeyPRDAMLWGSJVFSO-GJZGRUSLSA-N
XLogP-1.07
TPSA158.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 5-1.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 146217516
(2S)-3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 146217461
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 24875551
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6353078
(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 11477989
(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10186985
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid (CID 174392192) is (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid is CNc1c(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3)C(=O)O)cc2)c(=O)n(NC)c(=O)n1NC.
What is the InChIKey of (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is PRDAMLWGSJVFSO-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H29N7O5/c1-22-17-16(19(30)28(24-3)21(33)27(17)23-2)13-8-6-12(7-9-13)11-15(20(31)32)26-18(29)14-5-4-10-25-14/h6-9,14-15,22-25H,4-5,10-11H2,1-3H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 459.51 g/mol, XLogP of -1.07, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 174392192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).