(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid

C17H32BN3O5 — CID 174156582

IUPAC(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC[C@H]2[C@@H]1CN[C@@]2(CCCCB(O)O)C(=O)O
InChIInChI=1S/C17H32BN3O5/c1-3-11(2)14(19)15(22)21-9-6-12-13(21)10-20-17(12,16(23)24)7-4-5-8-18(25)26/h11-14,20,25-26H,3-10,19H2,1-2H3,(H,23,24)/t11-,12-,13-,14-,17+/m0/s1
InChIKeyACAMEYDMBXXMJT-GGOFEBJYSA-N
MW369.27 g/mol
LogP-0.35
Rot. Bonds9

About (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid

(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid (PubChem CID 174156582) has the molecular formula C17H32BN3O5 and a molecular weight of 369.27 g/mol. Its IUPAC name is (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
PubChem CID174156582
Molecular FormulaC17H32BN3O5
Molecular Weight369.27 g/mol
Exact Mass369.24
IUPAC Name(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC[C@H]2[C@@H]1CN[C@@]2(CCCCB(O)O)C(=O)O
InChIInChI=1S/C17H32BN3O5/c1-3-11(2)14(19)15(22)21-9-6-12-13(21)10-20-17(12,16(23)24)7-4-5-8-18(25)26/h11-14,20,25-26H,3-10,19H2,1-2H3,(H,23,24)/t11-,12-,13-,14-,17+/m0/s1
InChIKeyACAMEYDMBXXMJT-GGOFEBJYSA-N
XLogP-0.35
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156552
(3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156613
(2S,3R)-2-[[(3aS,4R,6aR)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-4-carbonyl]amino]-3-methylpentanoic acid
CID 174156571
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137
2-[[(3aS,4R,6aR)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-4-carbonyl]amino]-3-methylbutanoic acid
CID 174156575
(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 103833366
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
1-(2-amino-3-methylpentanoyl)-4-propylpiperidine-2-carboxylic acid
CID 18446234
4-[(3aS,4R,6aR)-4-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
CID 170612288
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
(2R)-1-[(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 129360484
1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167995084

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
The IUPAC name of (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid (CID 174156582) is (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
The canonical SMILES for (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)N1CC[C@H]2[C@@H]1CN[C@@]2(CCCCB(O)O)C(=O)O.
What is the InChIKey of (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
The InChIKey is ACAMEYDMBXXMJT-GGOFEBJYSA-N. The full InChI is InChI=1S/C17H32BN3O5/c1-3-11(2)14(19)15(22)21-9-6-12-13(21)10-20-17(12,16(23)24)7-4-5-8-18(25)26/h11-14,20,25-26H,3-10,19H2,1-2H3,(H,23,24)/t11-,12-,13-,14-,17+/m0/s1.
What are the key properties of (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid has a molecular weight of 369.27 g/mol, XLogP of -0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid is sourced from PubChem (CID 174156582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).