4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C24H40N6O10 — CID 170189329

IUPAC4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)N1CCC[C@H]1C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)O
InChIInChI=1S/C24H40N6O10/c1-12(2)9-14(25)24(40)30-8-4-5-16(30)22(38)28-15(6-7-18(33)34)21(37)29-20(13(3)31)23(39)27-10-17(32)26-11-19(35)36/h12-16,20,31H,4-11,25H2,1-3H3,(H,26,32)(H,27,39)(H,28,38)(H,29,37)(H,33,34)(H,35,36)/t13?,14?,15?,16-,20?/m0/s1
InChIKeyCVZIUJARVCVKNO-OCABNYQQSA-N
MW572.62 g/mol
LogP-3.12
Rot. Bonds16

About 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 170189329) has the molecular formula C24H40N6O10 and a molecular weight of 572.62 g/mol. Its IUPAC name is 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID170189329
Molecular FormulaC24H40N6O10
Molecular Weight572.62 g/mol
Exact Mass572.28
IUPAC Name4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)N1CCC[C@H]1C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)O
InChIInChI=1S/C24H40N6O10/c1-12(2)9-14(25)24(40)30-8-4-5-16(30)22(38)28-15(6-7-18(33)34)21(37)29-20(13(3)31)23(39)27-10-17(32)26-11-19(35)36/h12-16,20,31H,4-11,25H2,1-3H3,(H,26,32)(H,27,39)(H,28,38)(H,29,37)(H,33,34)(H,35,36)/t13?,14?,15?,16-,20?/m0/s1
InChIKeyCVZIUJARVCVKNO-OCABNYQQSA-N
XLogP-3.12
TPSA257.56 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 5-3.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanedioic acid
CID 19067644
(4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 175724740
4-[[1-[2-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70441206
2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18300073
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 16746759
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18301019
1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18300051
(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10168315
2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 25151076
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252225
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 170189329) is 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)N1CCC[C@H]1C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)O.
What is the InChIKey of 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is CVZIUJARVCVKNO-OCABNYQQSA-N. The full InChI is InChI=1S/C24H40N6O10/c1-12(2)9-14(25)24(40)30-8-4-5-16(30)22(38)28-15(6-7-18(33)34)21(37)29-20(13(3)31)23(39)27-10-17(32)26-11-19(35)36/h12-16,20,31H,4-11,25H2,1-3H3,(H,26,32)(H,27,39)(H,28,38)(H,29,37)(H,33,34)(H,35,36)/t13?,14?,15?,16-,20?/m0/s1.
What are the key properties of 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 572.62 g/mol, XLogP of -3.12, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170189329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).