(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid

C20H33N5O9 — CID 175709456

IUPAC(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H33N5O9/c1-10(2)5-13(24-15(27)7-21)19(32)25-9-11(26)6-14(25)18(31)22-8-16(28)23-12(20(33)34)3-4-17(29)30/h10-14,26H,3-9,21H2,1-2H3,(H,22,31)(H,23,28)(H,24,27)(H,29,30)(H,33,34)/t11-,12+,13+,14+/m1/s1
InChIKeyZZCGONWQKRGCOM-RFGFWPKPSA-N
MW487.51 g/mol
LogP-3.01
Rot. Bonds13

About (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 175709456) has the molecular formula C20H33N5O9 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
PubChem CID175709456
Molecular FormulaC20H33N5O9
Molecular Weight487.51 g/mol
Exact Mass487.23
IUPAC Name(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H33N5O9/c1-10(2)5-13(24-15(27)7-21)19(32)25-9-11(26)6-14(25)18(31)22-8-16(28)23-12(20(33)34)3-4-17(29)30/h10-14,26H,3-9,21H2,1-2H3,(H,22,31)(H,23,28)(H,24,27)(H,29,30)(H,33,34)/t11-,12+,13+,14+/m1/s1
InChIKeyZZCGONWQKRGCOM-RFGFWPKPSA-N
XLogP-3.01
TPSA228.46 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 5-3.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

(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
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18488957
2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 175863437
2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487020
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175740930
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 16733171
2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 175853187
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175723949
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 46832258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid (CID 175709456) is (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid is CC(C)C[C@H](NC(=O)CN)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)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is ZZCGONWQKRGCOM-RFGFWPKPSA-N. The full InChI is InChI=1S/C20H33N5O9/c1-10(2)5-13(24-15(27)7-21)19(32)25-9-11(26)6-14(25)18(31)22-8-16(28)23-12(20(33)34)3-4-17(29)30/h10-14,26H,3-9,21H2,1-2H3,(H,22,31)(H,23,28)(H,24,27)(H,29,30)(H,33,34)/t11-,12+,13+,14+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 487.51 g/mol, XLogP of -3.01, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 175709456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).