(3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid

C29H53BN4O11 — CID 153436760

About (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid

(3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid (PubChem CID 153436760) has the molecular formula C29H53BN4O11 and a molecular weight of 644.57 g/mol. Its IUPAC name is (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
• PubChem CID: 153436760
• Molecular Formula: C29H53BN4O11
• Molecular Weight: 644.57 g/mol
• Exact Mass: 644.38
• IUPAC Name: (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CCB(O)O)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1
• InChI: InChI=1S/C29H53BN4O11/c1-26(2,3)43-23(38)31-15-11-10-12-20(32-24(39)44-27(4,5)6)21(35)34-17-19(13-14-30(41)42)16-29(18-34,22(36)37)33-25(40)45-28(7,8)9/h19-20,41-42H,10-18H2,1-9H3,(H,31,38)(H,32,39)(H,33,40)(H,36,37)/t19-,20-,29+/m0/s1
• InChIKey: HQPCFHLAGUISTO-QWQFASRJSA-N
• XLogP: 2.63
• TPSA: 213.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?

The IUPAC name of (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid (CID 153436760) is (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CCB(O)O)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1.

What is the InChIKey of (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?

The InChIKey is HQPCFHLAGUISTO-QWQFASRJSA-N. The full InChI is InChI=1S/C29H53BN4O11/c1-26(2,3)43-23(38)31-15-11-10-12-20(32-24(39)44-27(4,5)6)21(35)34-17-19(13-14-30(41)42)16-29(18-34,22(36)37)33-25(40)45-28(7,8)9/h19-20,41-42H,10-18H2,1-9H3,(H,31,38)(H,32,39)(H,33,40)(H,36,37)/t19-,20-,29+/m0/s1.

What are the key properties of (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?

(3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid has a molecular weight of 644.57 g/mol, XLogP of 2.63, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid is sourced from PubChem (CID 153436760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).