(2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid

C25H40N6O10 — CID 175709443

IUPAC(2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H40N6O10/c1-13(2)8-17(30-20(34)10-27-22(37)15-4-3-7-26-15)24(39)31-12-14(32)9-18(31)23(38)28-11-19(33)29-16(25(40)41)5-6-21(35)36/h13-18,26,32H,3-12H2,1-2H3,(H,27,37)(H,28,38)(H,29,33)(H,30,34)(H,35,36)(H,40,41)/t14-,15+,16+,17+,18+/m1/s1
InChIKeyMOFLOCUZZHRVMX-FPSMNIFISA-N
MW584.63 g/mol
LogP-3.10
Rot. Bonds15

About (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 175709443) has the molecular formula C25H40N6O10 and a molecular weight of 584.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
PubChem CID175709443
Molecular FormulaC25H40N6O10
Molecular Weight584.63 g/mol
Exact Mass584.28
IUPAC Name(2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H40N6O10/c1-13(2)8-17(30-20(34)10-27-22(37)15-4-3-7-26-15)24(39)31-12-14(32)9-18(31)23(38)28-11-19(33)29-16(25(40)41)5-6-21(35)36/h13-18,26,32H,3-12H2,1-2H3,(H,27,37)(H,28,38)(H,29,33)(H,30,34)(H,35,36)(H,40,41)/t14-,15+,16+,17+,18+/m1/s1
InChIKeyMOFLOCUZZHRVMX-FPSMNIFISA-N
XLogP-3.10
TPSA243.57 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
CID 175709456
(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 51036487
2-[[(2S)-1-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10416081
2-[[1-[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19437692
(2S)-2-(pyrrolidine-2-carbonylamino)pentanedioic acid
CID 61159815
(4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175987555
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
(2S)-5-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 71353098
4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 22015287
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 175810426
(2S)-2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 24768825
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid (CID 175709443) is (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is MOFLOCUZZHRVMX-FPSMNIFISA-N. The full InChI is InChI=1S/C25H40N6O10/c1-13(2)8-17(30-20(34)10-27-22(37)15-4-3-7-26-15)24(39)31-12-14(32)9-18(31)23(38)28-11-19(33)29-16(25(40)41)5-6-21(35)36/h13-18,26,32H,3-12H2,1-2H3,(H,27,37)(H,28,38)(H,29,33)(H,30,34)(H,35,36)(H,40,41)/t14-,15+,16+,17+,18+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 584.63 g/mol, XLogP of -3.10, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 175709443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).