2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide

C33H42BCl2N3O5 — CID 162070366

IUPAC2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide
SMILESCC1(C)[C@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)[C@H](COC[C@H]4CCCN4)NC(=O)c4cc(Cl)ccc4Cl)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C33H42BCl2N3O5/c1-32(2)21-15-27(32)33(3)28(16-21)43-34(44-33)29(14-20-8-5-4-6-9-20)39-31(41)26(19-42-18-23-10-7-13-37-23)38-30(40)24-17-22(35)11-12-25(24)36/h4-6,8-9,11-12,17,21,23,26-29,37H,7,10,13-16,18-19H2,1-3H3,(H,38,40)(H,39,41)/t21-,23-,26+,27+,28-,29+,33+/m1/s1
InChIKeyZAZORGUWMYQUMA-XBYRIYJKSA-N
MW642.43 g/mol
LogP4.86
Rot. Bonds11

About 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide

2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide (PubChem CID 162070366) has the molecular formula C33H42BCl2N3O5 and a molecular weight of 642.43 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide
PubChem CID162070366
Molecular FormulaC33H42BCl2N3O5
Molecular Weight642.43 g/mol
Exact Mass641.26
IUPAC Name2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide
SMILESCC1(C)[C@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)[C@H](COC[C@H]4CCCN4)NC(=O)c4cc(Cl)ccc4Cl)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C33H42BCl2N3O5/c1-32(2)21-15-27(32)33(3)28(16-21)43-34(44-33)29(14-20-8-5-4-6-9-20)39-31(41)26(19-42-18-23-10-7-13-37-23)38-30(40)24-17-22(35)11-12-25(24)36/h4-6,8-9,11-12,17,21,23,26-29,37H,7,10,13-16,18-19H2,1-3H3,(H,38,40)(H,39,41)/t21-,23-,26+,27+,28-,29+,33+/m1/s1
InChIKeyZAZORGUWMYQUMA-XBYRIYJKSA-N
XLogP4.86
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.43
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide?
The IUPAC name of 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide (CID 162070366) is 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide is CC1(C)[C@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)[C@H](COC[C@H]4CCCN4)NC(=O)c4cc(Cl)ccc4Cl)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide?
The InChIKey is ZAZORGUWMYQUMA-XBYRIYJKSA-N. The full InChI is InChI=1S/C33H42BCl2N3O5/c1-32(2)21-15-27(32)33(3)28(16-21)43-34(44-33)29(14-20-8-5-4-6-9-20)39-31(41)26(19-42-18-23-10-7-13-37-23)38-30(40)24-17-22(35)11-12-25(24)36/h4-6,8-9,11-12,17,21,23,26-29,37H,7,10,13-16,18-19H2,1-3H3,(H,38,40)(H,39,41)/t21-,23-,26+,27+,28-,29+,33+/m1/s1.
What are the key properties of 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide?
2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide has a molecular weight of 642.43 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-[[(2R)-pyrrolidin-2-yl]methoxy]propan-2-yl]benzamide is sourced from PubChem (CID 162070366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).