benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate

C37H35N5O7 — CID 54354798

IUPACbenzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
SMILESN#Cc1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C37H35N5O7/c38-22-29-16-17-30(40-23-29)35(45)39-19-18-33(43)41-31(21-34(44)48-24-27-12-6-2-7-13-27)36(46)42-32(20-26-10-4-1-5-11-26)37(47)49-25-28-14-8-3-9-15-28/h1-17,23,31-32H,18-21,24-25H2,(H,39,45)(H,41,43)(H,42,46)/t31-,32-/m0/s1
InChIKeyUIJFUBGWKODRIV-ACHIHNKUSA-N
MW661.72 g/mol
LogP3.16
Rot. Bonds16

About benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate

benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate (PubChem CID 54354798) has the molecular formula C37H35N5O7 and a molecular weight of 661.72 g/mol. Its IUPAC name is benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
PubChem CID54354798
Molecular FormulaC37H35N5O7
Molecular Weight661.72 g/mol
Exact Mass661.25
IUPAC Namebenzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
SMILESN#Cc1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C37H35N5O7/c38-22-29-16-17-30(40-23-29)35(45)39-19-18-33(43)41-31(21-34(44)48-24-27-12-6-2-7-13-27)36(46)42-32(20-26-10-4-1-5-11-26)37(47)49-25-28-14-8-3-9-15-28/h1-17,23,31-32H,18-21,24-25H2,(H,39,45)(H,41,43)(H,42,46)/t31-,32-/m0/s1
InChIKeyUIJFUBGWKODRIV-ACHIHNKUSA-N
XLogP3.16
TPSA176.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.72
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10369751
benzyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10371852
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate
CID 16751269
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
5-cyano-N-(2-propan-2-yloxyethyl)pyridine-2-carboxamide
CID 104578528
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate?
The IUPAC name of benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate (CID 54354798) is benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate.
What is the SMILES notation for benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate?
The canonical SMILES for benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate is N#Cc1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)nc1.
What is the InChIKey of benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate?
The InChIKey is UIJFUBGWKODRIV-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H35N5O7/c38-22-29-16-17-30(40-23-29)35(45)39-19-18-33(43)41-31(21-34(44)48-24-27-12-6-2-7-13-27)36(46)42-32(20-26-10-4-1-5-11-26)37(47)49-25-28-14-8-3-9-15-28/h1-17,23,31-32H,18-21,24-25H2,(H,39,45)(H,41,43)(H,42,46)/t31-,32-/m0/s1.
What are the key properties of benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate?
benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate has a molecular weight of 661.72 g/mol, XLogP of 3.16, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate is sourced from PubChem (CID 54354798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).