(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate

C21H29N3O5 — CID 70449139

IUPAC(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)N[C@@H](CCCCN)C(=O)O)n2C)cc1.O
InChIInChI=1S/C21H27N3O4.H2O/c1-14-6-8-15(9-7-14)20(26)18-11-10-16(24(18)2)13-19(25)23-17(21(27)28)5-3-4-12-22;/h6-11,17H,3-5,12-13,22H2,1-2H3,(H,23,25)(H,27,28);1H2/t17-;/m0./s1
InChIKeyPFBSHZPJSJMRJW-LMOVPXPDSA-N
MW403.48 g/mol
LogP0.98
Rot. Bonds10

About (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate

(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate (PubChem CID 70449139) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
PubChem CID70449139
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)N[C@@H](CCCCN)C(=O)O)n2C)cc1.O
InChIInChI=1S/C21H27N3O4.H2O/c1-14-6-8-15(9-7-14)20(26)18-11-10-16(24(18)2)13-19(25)23-17(21(27)28)5-3-4-12-22;/h6-11,17H,3-5,12-13,22H2,1-2H3,(H,23,25)(H,27,28);1H2/t17-;/m0./s1
InChIKeyPFBSHZPJSJMRJW-LMOVPXPDSA-N
XLogP0.98
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 57016969
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
CID 70449727
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid
CID 69109669

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate?
The IUPAC name of (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate (CID 70449139) is (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate.
What is the SMILES notation for (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate?
The canonical SMILES for (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate is Cc1ccc(C(=O)c2ccc(CC(=O)N[C@@H](CCCCN)C(=O)O)n2C)cc1.O.
What is the InChIKey of (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate?
The InChIKey is PFBSHZPJSJMRJW-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H27N3O4.H2O/c1-14-6-8-15(9-7-14)20(26)18-11-10-16(24(18)2)13-19(25)23-17(21(27)28)5-3-4-12-22;/h6-11,17H,3-5,12-13,22H2,1-2H3,(H,23,25)(H,27,28);1H2/t17-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate?
(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate has a molecular weight of 403.48 g/mol, XLogP of 0.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate is sourced from PubChem (CID 70449139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).