benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C42H41F2N5O6 — CID 22882136

IUPACbenzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NC(c1ccccn1)c1ccccn1
InChIInChI=1S/C42H41F2N5O6/c1-28(2)36(49-41(53)55-27-31-15-7-4-8-16-31)39(51)47-35(25-29-19-21-32(22-20-29)54-26-30-13-5-3-6-14-30)38(50)42(43,44)40(52)48-37(33-17-9-11-23-45-33)34-18-10-12-24-46-34/h3-24,28,35-37H,25-27H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)/t35?,36-/m0/s1
InChIKeyGPWIJQRYDCXEEI-UHBYFKDRSA-N
MW749.82 g/mol
LogP6.14
Rot. Bonds17

About benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 22882136) has the molecular formula C42H41F2N5O6 and a molecular weight of 749.82 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID22882136
Molecular FormulaC42H41F2N5O6
Molecular Weight749.82 g/mol
Exact Mass749.30
IUPAC Namebenzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NC(c1ccccn1)c1ccccn1
InChIInChI=1S/C42H41F2N5O6/c1-28(2)36(49-41(53)55-27-31-15-7-4-8-16-31)39(51)47-35(25-29-19-21-32(22-20-29)54-26-30-13-5-3-6-14-30)38(50)42(43,44)40(52)48-37(33-17-9-11-23-45-33)34-18-10-12-24-46-34/h3-24,28,35-37H,25-27H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)/t35?,36-/m0/s1
InChIKeyGPWIJQRYDCXEEI-UHBYFKDRSA-N
XLogP6.14
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.82
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 22882136) is benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NC(c1ccccn1)c1ccccn1.
What is the InChIKey of benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GPWIJQRYDCXEEI-UHBYFKDRSA-N. The full InChI is InChI=1S/C42H41F2N5O6/c1-28(2)36(49-41(53)55-27-31-15-7-4-8-16-31)39(51)47-35(25-29-19-21-32(22-20-29)54-26-30-13-5-3-6-14-30)38(50)42(43,44)40(52)48-37(33-17-9-11-23-45-33)34-18-10-12-24-46-34/h3-24,28,35-37H,25-27H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)/t35?,36-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 749.82 g/mol, XLogP of 6.14, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22882136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).