2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid

C20H35N5O8 — CID 175905692

IUPAC2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O
InChIInChI=1S/C20H35N5O8/c1-10(2)7-13(18(31)25-16(11(3)27)20(33)22-8-15(28)29)23-19(32)14(9-26)24-17(30)12-5-4-6-21-12/h10-14,16,21,26-27H,4-9H2,1-3H3,(H,22,33)(H,23,32)(H,24,30)(H,25,31)(H,28,29)/t11-,12+,13+,14+,16+/m1/s1
InChIKeyHRQYTKKJUHJYAL-BLDNINTCSA-N
MW473.53 g/mol
LogP-3.19
Rot. Bonds13

About 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid

2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid (PubChem CID 175905692) has the molecular formula C20H35N5O8 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid
PubChem CID175905692
Molecular FormulaC20H35N5O8
Molecular Weight473.53 g/mol
Exact Mass473.25
IUPAC Name2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O
InChIInChI=1S/C20H35N5O8/c1-10(2)7-13(18(31)25-16(11(3)27)20(33)22-8-15(28)29)23-19(32)14(9-26)24-17(30)12-5-4-6-21-12/h10-14,16,21,26-27H,4-9H2,1-3H3,(H,22,33)(H,23,32)(H,24,30)(H,25,31)(H,28,29)/t11-,12+,13+,14+,16+/m1/s1
InChIKeyHRQYTKKJUHJYAL-BLDNINTCSA-N
XLogP-3.19
TPSA206.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 5-3.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetic acid
CID 145457589
2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 10290638
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
CID 24896838
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
CID 18223703
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 11320020
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175715811
(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457597
2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
CID 52917433
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 51387302
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)(15N)amino]-4-methyl-1-oxo(113C)pentan-2-yl]pyrrolidine-2-carboxamide
CID 10266003

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid (CID 175905692) is 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O.
What is the InChIKey of 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid?
The InChIKey is HRQYTKKJUHJYAL-BLDNINTCSA-N. The full InChI is InChI=1S/C20H35N5O8/c1-10(2)7-13(18(31)25-16(11(3)27)20(33)22-8-15(28)29)23-19(32)14(9-26)24-17(30)12-5-4-6-21-12/h10-14,16,21,26-27H,4-9H2,1-3H3,(H,22,33)(H,23,32)(H,24,30)(H,25,31)(H,28,29)/t11-,12+,13+,14+,16+/m1/s1.
What are the key properties of 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid?
2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid has a molecular weight of 473.53 g/mol, XLogP of -3.19, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid is sourced from PubChem (CID 175905692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).