tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate

C31H42BClN4O7 — CID 91205432

About tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate

tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate (PubChem CID 91205432) has the molecular formula C31H42BClN4O7 and a molecular weight of 628.96 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
• PubChem CID: 91205432
• Molecular Formula: C31H42BClN4O7
• Molecular Weight: 628.96 g/mol
• Exact Mass: 628.28
• IUPAC Name: tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
• SMILES: CC1(C)COB(c2cc(OC[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)nc2Cl)OC1
• InChI: InChI=1S/C31H42BClN4O7/c1-29(2,3)43-27(38)35-20(13-19-15-34-23-12-10-9-11-21(19)23)16-40-24-14-22(32-41-17-31(7,8)18-42-32)25(33)36-26(24)37-28(39)44-30(4,5)6/h9-12,14-15,20,34H,13,16-18H2,1-8H3,(H,35,38)(H,36,37,39)/t20-/m0/s1
• InChIKey: JDLUZYHFXWOSTI-FQEVSTJZSA-N
• XLogP: 5.85
• TPSA: 133.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.96
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate (CID 91205432) is tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate is CC1(C)COB(c2cc(OC[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)nc2Cl)OC1.

What is the InChIKey of tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate?

The InChIKey is JDLUZYHFXWOSTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H42BClN4O7/c1-29(2,3)43-27(38)35-20(13-19-15-34-23-12-10-9-11-21(19)23)16-40-24-14-22(32-41-17-31(7,8)18-42-32)25(33)36-26(24)37-28(39)44-30(4,5)6/h9-12,14-15,20,34H,13,16-18H2,1-8H3,(H,35,38)(H,36,37,39)/t20-/m0/s1.

What are the key properties of tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate?

tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate has a molecular weight of 628.96 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 91205432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).