(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

C17H32BN3O5 — CID 174156571

IUPAC(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
SMILESCC[C@@H](C)[C@H](NC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21)C(=O)O
InChIInChI=1S/C17H32BN3O5/c1-3-11(2)14(15(22)23)21-16(24)17(7-4-5-8-18(25)26)12-6-9-19-13(12)10-20-17/h11-14,19-20,25-26H,3-10H2,1-2H3,(H,21,24)(H,22,23)/t11-,12+,13+,14+,17-/m1/s1
InChIKeyCHOSZRPDKQKDRE-PYXYIPKBSA-N
MW369.27 g/mol
LogP-0.43
Rot. Bonds10

About (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

(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 (PubChem CID 174156571) has the molecular formula C17H32BN3O5 and a molecular weight of 369.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174156571
Molecular FormulaC17H32BN3O5
Molecular Weight369.27 g/mol
Exact Mass369.24
IUPAC Name(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
SMILESCC[C@@H](C)[C@H](NC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21)C(=O)O
InChIInChI=1S/C17H32BN3O5/c1-3-11(2)14(15(22)23)21-16(24)17(7-4-5-8-18(25)26)12-6-9-19-13(12)10-20-17/h11-14,19-20,25-26H,3-10H2,1-2H3,(H,21,24)(H,22,23)/t11-,12+,13+,14+,17-/m1/s1
InChIKeyCHOSZRPDKQKDRE-PYXYIPKBSA-N
XLogP-0.43
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
CID 170612296
4-[(3aS,4R,6aR)-4-[2-(2,2-dimethylpropanoyloxy)ethoxycarbonyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
CID 170612282
(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
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 79607263
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 61174176
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
(2S,3S)-3-methyl-2-[[(3R)-6-oxopiperidine-3-carbonyl]amino]pentanoic acid
CID 129380712

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@H](NC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21)C(=O)O.
What is the InChIKey of (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?
The InChIKey is CHOSZRPDKQKDRE-PYXYIPKBSA-N. The full InChI is InChI=1S/C17H32BN3O5/c1-3-11(2)14(15(22)23)21-16(24)17(7-4-5-8-18(25)26)12-6-9-19-13(12)10-20-17/h11-14,19-20,25-26H,3-10H2,1-2H3,(H,21,24)(H,22,23)/t11-,12+,13+,14+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.27 g/mol, XLogP of -0.43, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174156571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).