benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H36N4O7 — CID 58760360

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOCCn1nc(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)oc1=O
InChIInChI=1S/C25H36N4O7/c1-16(2)13-19(21(30)23-28-29(11-12-34-5)25(33)36-23)26-22(31)20(14-17(3)4)27-24(32)35-15-18-9-7-6-8-10-18/h6-10,16-17,19-20H,11-15H2,1-5H3,(H,26,31)(H,27,32)/t19-,20-/m0/s1
InChIKeyMELRBZFSHIRWEB-PMACEKPBSA-N
MW504.58 g/mol
LogP2.54
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 58760360) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID58760360
Molecular FormulaC25H36N4O7
Molecular Weight504.58 g/mol
Exact Mass504.26
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOCCn1nc(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)oc1=O
InChIInChI=1S/C25H36N4O7/c1-16(2)13-19(21(30)23-28-29(11-12-34-5)25(33)36-23)26-22(31)20(14-17(3)4)27-24(32)35-15-18-9-7-6-8-10-18/h6-10,16-17,19-20H,11-15H2,1-5H3,(H,26,31)(H,27,32)/t19-,20-/m0/s1
InChIKeyMELRBZFSHIRWEB-PMACEKPBSA-N
XLogP2.54
TPSA141.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10142579
benzyl N-[(2S)-1-[[(2S)-1-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10183941
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 58760371
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10182130
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
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
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 58760360) is benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COCCn1nc(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)oc1=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MELRBZFSHIRWEB-PMACEKPBSA-N. The full InChI is InChI=1S/C25H36N4O7/c1-16(2)13-19(21(30)23-28-29(11-12-34-5)25(33)36-23)26-22(31)20(14-17(3)4)27-24(32)35-15-18-9-7-6-8-10-18/h6-10,16-17,19-20H,11-15H2,1-5H3,(H,26,31)(H,27,32)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 504.58 g/mol, XLogP of 2.54, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[4-(2-methoxyethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58760360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).