benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate

C35H41N5O6 — CID 25066434

IUPACbenzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c([C@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H41N5O6/c1-5-44-32(41)28(38-33(42)46-35(2,3)4)22-24-16-18-26(19-17-24)40-30-27(14-11-20-36-30)37-31(40)29-15-9-10-21-39(29)34(43)45-23-25-12-7-6-8-13-25/h6-8,11-14,16-20,28-29H,5,9-10,15,21-23H2,1-4H3,(H,38,42)/t28-,29+/m0/s1
InChIKeyMMYQQMRWFXOYJJ-URLMMPGGSA-N
MW627.74 g/mol
LogP6.28
Rot. Bonds9

About benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate

benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 25066434) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID25066434
Molecular FormulaC35H41N5O6
Molecular Weight627.74 g/mol
Exact Mass627.31
IUPAC Namebenzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c([C@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H41N5O6/c1-5-44-32(41)28(38-33(42)46-35(2,3)4)22-24-16-18-26(19-17-24)40-30-27(14-11-20-36-30)37-31(40)29-15-9-10-21-39(29)34(43)45-23-25-12-7-6-8-13-25/h6-8,11-14,16-20,28-29H,5,9-10,15,21-23H2,1-4H3,(H,38,42)/t28-,29+/m0/s1
InChIKeyMMYQQMRWFXOYJJ-URLMMPGGSA-N
XLogP6.28
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate (CID 25066434) is benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate is CCOC(=O)[C@H](Cc1ccc(-n2c([C@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is MMYQQMRWFXOYJJ-URLMMPGGSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-5-44-32(41)28(38-33(42)46-35(2,3)4)22-24-16-18-26(19-17-24)40-30-27(14-11-20-36-30)37-31(40)29-15-9-10-21-39(29)34(43)45-23-25-12-7-6-8-13-25/h6-8,11-14,16-20,28-29H,5,9-10,15,21-23H2,1-4H3,(H,38,42)/t28-,29+/m0/s1.
What are the key properties of benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 627.74 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25066434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).