tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate

C32H44BClN4O7 — CID 89199186

IUPACtert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H44BClN4O7/c1-29(2,3)42-27(39)36-20(15-19-17-35-23-14-12-11-13-21(19)23)18-41-24-16-22(33-44-31(7,8)32(9,10)45-33)25(34)37-26(24)38-28(40)43-30(4,5)6/h11-14,16-17,20,35H,15,18H2,1-10H3,(H,36,39)(H,37,38,40)/t20-/m0/s1
InChIKeyJRMVILFMTJNYRE-FQEVSTJZSA-N
MW642.99 g/mol
LogP6.38
Rot. Bonds8

About tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate

tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (PubChem CID 89199186) has the molecular formula C32H44BClN4O7 and a molecular weight of 642.99 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
PubChem CID89199186
Molecular FormulaC32H44BClN4O7
Molecular Weight642.99 g/mol
Exact Mass642.30
IUPAC Nametert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H44BClN4O7/c1-29(2,3)42-27(39)36-20(15-19-17-35-23-14-12-11-13-21(19)23)18-41-24-16-22(33-44-31(7,8)32(9,10)45-33)25(34)37-26(24)38-28(40)43-30(4,5)6/h11-14,16-17,20,35H,15,18H2,1-10H3,(H,36,39)(H,37,38,40)/t20-/m0/s1
InChIKeyJRMVILFMTJNYRE-FQEVSTJZSA-N
XLogP6.38
TPSA133.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.99
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate with MolForge

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Related Compounds

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
tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
CID 143774862
tert-butyl N-[(2S)-1-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 90818839
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid
CID 87602119
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate
CID 87615827
tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744882
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
CID 101193905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (CID 89199186) is tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The InChIKey is JRMVILFMTJNYRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H44BClN4O7/c1-29(2,3)42-27(39)36-20(15-19-17-35-23-14-12-11-13-21(19)23)18-41-24-16-22(33-44-31(7,8)32(9,10)45-33)25(34)37-26(24)38-28(40)43-30(4,5)6/h11-14,16-17,20,35H,15,18H2,1-10H3,(H,36,39)(H,37,38,40)/t20-/m0/s1.
What are the key properties of tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate has a molecular weight of 642.99 g/mol, XLogP of 6.38, 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-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 89199186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).