(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C24H37N7O10 — CID 10210421

IUPAC(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)O
InChIInChI=1S/C24H37N7O10/c1-13(21(38)28-12-20(36)37)29-17(32)10-26-23(40)15(6-7-19(34)35)30-24(41)16-5-3-9-31(16)18(33)11-27-22(39)14-4-2-8-25-14/h13-16,25H,2-12H2,1H3,(H,26,40)(H,27,39)(H,28,38)(H,29,32)(H,30,41)(H,34,35)(H,36,37)/t13-,14-,15-,16-/m0/s1
InChIKeyJNCNYRYQXBKNJR-VGWMRTNUSA-N
MW583.60 g/mol
LogP-3.98
Rot. Bonds15

About (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 10210421) has the molecular formula C24H37N7O10 and a molecular weight of 583.60 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID10210421
Molecular FormulaC24H37N7O10
Molecular Weight583.60 g/mol
Exact Mass583.26
IUPAC Name(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)O
InChIInChI=1S/C24H37N7O10/c1-13(21(38)28-12-20(36)37)29-17(32)10-26-23(40)15(6-7-19(34)35)30-24(41)16-5-3-9-31(16)18(33)11-27-22(39)14-4-2-8-25-14/h13-16,25H,2-12H2,1H3,(H,26,40)(H,27,39)(H,28,38)(H,29,32)(H,30,41)(H,34,35)(H,36,37)/t13-,14-,15-,16-/m0/s1
InChIKeyJNCNYRYQXBKNJR-VGWMRTNUSA-N
XLogP-3.98
TPSA252.44 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 5-3.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19437692
(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 146616257
2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 177177705
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
CID 10306450
2-[[1-[2-[2-[[2-[[2-[[2-[[5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;2-methylpropane
CID 177177684
2-[[(2S)-1-[(2R)-2-[[2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175974250
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175974220
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 11622254
(2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10438910
1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 23090629
(4S)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175850963
2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane
CID 177177704

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 10210421) is (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)O.
What is the InChIKey of (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is JNCNYRYQXBKNJR-VGWMRTNUSA-N. The full InChI is InChI=1S/C24H37N7O10/c1-13(21(38)28-12-20(36)37)29-17(32)10-26-23(40)15(6-7-19(34)35)30-24(41)16-5-3-9-31(16)18(33)11-27-22(39)14-4-2-8-25-14/h13-16,25H,2-12H2,1H3,(H,26,40)(H,27,39)(H,28,38)(H,29,32)(H,30,41)(H,34,35)(H,36,37)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 583.60 g/mol, XLogP of -3.98, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 10210421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).