benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate

C29H32N6O5 — CID 22859379

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COn1nnc2ncccc21
InChIInChI=1S/C29H32N6O5/c1-20(2)16-24(32-29(38)39-18-22-12-7-4-8-13-22)28(37)31-23(17-21-10-5-3-6-11-21)26(36)19-40-35-25-14-9-15-30-27(25)33-34-35/h3-15,20,23-24H,16-19H2,1-2H3,(H,31,37)(H,32,38)/t23-,24-/m0/s1
InChIKeyYEPSFWQUCUOPQV-ZEQRLZLVSA-N
MW544.61 g/mol
LogP2.89
Rot. Bonds13

About benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 22859379) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID22859379
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COn1nnc2ncccc21
InChIInChI=1S/C29H32N6O5/c1-20(2)16-24(32-29(38)39-18-22-12-7-4-8-13-22)28(37)31-23(17-21-10-5-3-6-11-21)26(36)19-40-35-25-14-9-15-30-27(25)33-34-35/h3-15,20,23-24H,16-19H2,1-2H3,(H,31,37)(H,32,38)/t23-,24-/m0/s1
InChIKeyYEPSFWQUCUOPQV-ZEQRLZLVSA-N
XLogP2.89
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[4-methyl-1-oxo-1-[[3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-3-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate
CID 22923192
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57322937
CID 67335724
CID 67335724
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
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benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11027472
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate (CID 22859379) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COn1nnc2ncccc21.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is YEPSFWQUCUOPQV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-20(2)16-24(32-29(38)39-18-22-12-7-4-8-13-22)28(37)31-23(17-21-10-5-3-6-11-21)26(36)19-40-35-25-14-9-15-30-27(25)33-34-35/h3-15,20,23-24H,16-19H2,1-2H3,(H,31,37)(H,32,38)/t23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 544.61 g/mol, XLogP of 2.89, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(triazolo[4,5-b]pyridin-1-yloxy)butan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 22859379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).