(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid

C23H33N5O7 — CID 56999943

IUPAC(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](NC(=O)C1CNCCN1c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C23H33N5O7/c1-13(2)19(22(33)25-14(3)20(31)26-16(23(34)35)11-18(29)30)27-21(32)17-12-24-9-10-28(17)15-7-5-4-6-8-15/h4-8,13-14,16-17,19,24H,9-12H2,1-3H3,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)/t14-,16-,17?,19-/m0/s1
InChIKeyNLUASHLUHYHHDK-BYURATGHSA-N
MW491.55 g/mol
LogP-0.85
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 56999943) has the molecular formula C23H33N5O7 and a molecular weight of 491.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid
PubChem CID56999943
Molecular FormulaC23H33N5O7
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](NC(=O)C1CNCCN1c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C23H33N5O7/c1-13(2)19(22(33)25-14(3)20(31)26-16(23(34)35)11-18(29)30)27-21(32)17-12-24-9-10-28(17)15-7-5-4-6-8-15/h4-8,13-14,16-17,19,24H,9-12H2,1-3H3,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)/t14-,16-,17?,19-/m0/s1
InChIKeyNLUASHLUHYHHDK-BYURATGHSA-N
XLogP-0.85
TPSA177.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 44595751
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 145069198
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
CID 126693545
(E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate
CID 131855743
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
CID 22617404
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18240137
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide
CID 126694008
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 10191707
1-[4-(2-methylpropyl)phenyl]-N-propylpiperazine-2-carboxamide
CID 70503718

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid (CID 56999943) is (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid is CC(C)[C@H](NC(=O)C1CNCCN1c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is NLUASHLUHYHHDK-BYURATGHSA-N. The full InChI is InChI=1S/C23H33N5O7/c1-13(2)19(22(33)25-14(3)20(31)26-16(23(34)35)11-18(29)30)27-21(32)17-12-24-9-10-28(17)15-7-5-4-6-8-15/h4-8,13-14,16-17,19,24H,9-12H2,1-3H3,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)/t14-,16-,17?,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 491.55 g/mol, XLogP of -0.85, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 56999943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).