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

C16H30BN3O5 — CID 174156575

IUPAC2-[[(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
SMILESCC(C)C(NC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21)C(=O)O
InChIInChI=1S/C16H30BN3O5/c1-10(2)13(14(21)22)20-15(23)16(6-3-4-7-17(24)25)11-5-8-18-12(11)9-19-16/h10-13,18-19,24-25H,3-9H2,1-2H3,(H,20,23)(H,21,22)/t11-,12-,13?,16+/m0/s1
InChIKeyGLCSROVEKJBKCS-ZVVUAWLLSA-N
MW355.24 g/mol
LogP-0.82
Rot. Bonds9

About 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

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 (PubChem CID 174156575) has the molecular formula C16H30BN3O5 and a molecular weight of 355.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID174156575
Molecular FormulaC16H30BN3O5
Molecular Weight355.24 g/mol
Exact Mass355.23
IUPAC Name2-[[(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
SMILESCC(C)C(NC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21)C(=O)O
InChIInChI=1S/C16H30BN3O5/c1-10(2)13(14(21)22)20-15(23)16(6-3-4-7-17(24)25)11-5-8-18-12(11)9-19-16/h10-13,18-19,24-25H,3-9H2,1-2H3,(H,20,23)(H,21,22)/t11-,12-,13?,16+/m0/s1
InChIKeyGLCSROVEKJBKCS-ZVVUAWLLSA-N
XLogP-0.82
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.24
LogP ≤ 5-0.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21)C(=O)O.
What is the InChIKey of 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?
The InChIKey is GLCSROVEKJBKCS-ZVVUAWLLSA-N. The full InChI is InChI=1S/C16H30BN3O5/c1-10(2)13(14(21)22)20-15(23)16(6-3-4-7-17(24)25)11-5-8-18-12(11)9-19-16/h10-13,18-19,24-25H,3-9H2,1-2H3,(H,20,23)(H,21,22)/t11-,12-,13?,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 355.24 g/mol, XLogP of -0.82, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174156575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).