ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate

C38H41N5O5 — CID 87720002

IUPACethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c(CC3CC3)nc3cc(NC(=O)OCc4ccccc4)cnc32)cc1)NC1=CC(=O)C12CCCCC2
InChIInChI=1S/C38H41N5O5/c1-2-47-36(45)31(41-32-22-33(44)38(32)17-7-4-8-18-38)19-25-13-15-29(16-14-25)43-34(20-26-11-12-26)42-30-21-28(23-39-35(30)43)40-37(46)48-24-27-9-5-3-6-10-27/h3,5-6,9-10,13-16,21-23,26,31,41H,2,4,7-8,11-12,17-20,24H2,1H3,(H,40,46)/t31-/m0/s1
InChIKeyWFJSPENUBORKCW-HKBQPEDESA-N
MW647.78 g/mol
LogP6.60
Rot. Bonds12

About ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate

ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate (PubChem CID 87720002) has the molecular formula C38H41N5O5 and a molecular weight of 647.78 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate
PubChem CID87720002
Molecular FormulaC38H41N5O5
Molecular Weight647.78 g/mol
Exact Mass647.31
IUPAC Nameethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c(CC3CC3)nc3cc(NC(=O)OCc4ccccc4)cnc32)cc1)NC1=CC(=O)C12CCCCC2
InChIInChI=1S/C38H41N5O5/c1-2-47-36(45)31(41-32-22-33(44)38(32)17-7-4-8-18-38)19-25-13-15-29(16-14-25)43-34(20-26-11-12-26)42-30-21-28(23-39-35(30)43)40-37(46)48-24-27-9-5-3-6-10-27/h3,5-6,9-10,13-16,21-23,26,31,41H,2,4,7-8,11-12,17-20,24H2,1H3,(H,40,46)/t31-/m0/s1
InChIKeyWFJSPENUBORKCW-HKBQPEDESA-N
XLogP6.60
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate (CID 87720002) is ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate is CCOC(=O)[C@H](Cc1ccc(-n2c(CC3CC3)nc3cc(NC(=O)OCc4ccccc4)cnc32)cc1)NC1=CC(=O)C12CCCCC2.
What is the InChIKey of ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate?
The InChIKey is WFJSPENUBORKCW-HKBQPEDESA-N. The full InChI is InChI=1S/C38H41N5O5/c1-2-47-36(45)31(41-32-22-33(44)38(32)17-7-4-8-18-38)19-25-13-15-29(16-14-25)43-34(20-26-11-12-26)42-30-21-28(23-39-35(30)43)40-37(46)48-24-27-9-5-3-6-10-27/h3,5-6,9-10,13-16,21-23,26,31,41H,2,4,7-8,11-12,17-20,24H2,1H3,(H,40,46)/t31-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate?
ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate has a molecular weight of 647.78 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate is sourced from PubChem (CID 87720002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).