benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate

C29H27N3O5S — CID 155760348

IUPACbenzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](CNC(=O)c1cc2nccc(C3CC3)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H27N3O5S/c33-27(25-15-23-26(38-25)22(13-14-30-23)21-11-12-21)31-16-24(28(34)36-17-19-7-3-1-4-8-19)32-29(35)37-18-20-9-5-2-6-10-20/h1-10,13-15,21,24H,11-12,16-18H2,(H,31,33)(H,32,35)/t24-/m1/s1
InChIKeyULMDFZXBVNGCGW-XMMPIXPASA-N
MW529.62 g/mol
LogP4.94
Rot. Bonds10

About benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 155760348) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID155760348
Molecular FormulaC29H27N3O5S
Molecular Weight529.62 g/mol
Exact Mass529.17
IUPAC Namebenzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](CNC(=O)c1cc2nccc(C3CC3)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H27N3O5S/c33-27(25-15-23-26(38-25)22(13-14-30-23)21-11-12-21)31-16-24(28(34)36-17-19-7-3-1-4-8-19)32-29(35)37-18-20-9-5-2-6-10-20/h1-10,13-15,21,24H,11-12,16-18H2,(H,31,33)(H,32,35)/t24-/m1/s1
InChIKeyULMDFZXBVNGCGW-XMMPIXPASA-N
XLogP4.94
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

cyclopropyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;cyclopropyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid
CID 161238524
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 156621764
methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(7-propan-2-yloxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;7-propan-2-yloxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
CID 158480729
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 3-[[7-(2-ethylphenyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155457965
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
benzyl N-[(1R)-1-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]carbamate
CID 163278804

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 155760348) is benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](CNC(=O)c1cc2nccc(C3CC3)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ULMDFZXBVNGCGW-XMMPIXPASA-N. The full InChI is InChI=1S/C29H27N3O5S/c33-27(25-15-23-26(38-25)22(13-14-30-23)21-11-12-21)31-16-24(28(34)36-17-19-7-3-1-4-8-19)32-29(35)37-18-20-9-5-2-6-10-20/h1-10,13-15,21,24H,11-12,16-18H2,(H,31,33)(H,32,35)/t24-/m1/s1.
What are the key properties of benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 529.62 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 155760348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).