benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C29H41F3N4O7 — CID 45269761

IUPACbenzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)C(F)(F)F
InChIInChI=1S/C29H41F3N4O7/c1-18(2)16-22(34-27(40)24(19(3)4)35-28(41)43-17-20-8-6-5-7-9-20)26(39)33-21(25(38)29(30,31)32)10-11-23(37)36-12-14-42-15-13-36/h5-9,18-19,21-22,24H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24-/m0/s1
InChIKeyFJHQYYMVIUHRDC-FIXSFTCYSA-N
MW614.66 g/mol
LogP2.72
Rot. Bonds14

About benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 45269761) has the molecular formula C29H41F3N4O7 and a molecular weight of 614.66 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID45269761
Molecular FormulaC29H41F3N4O7
Molecular Weight614.66 g/mol
Exact Mass614.29
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)C(F)(F)F
InChIInChI=1S/C29H41F3N4O7/c1-18(2)16-22(34-27(40)24(19(3)4)35-28(41)43-17-20-8-6-5-7-9-20)26(39)33-21(25(38)29(30,31)32)10-11-23(37)36-12-14-42-15-13-36/h5-9,18-19,21-22,24H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24-/m0/s1
InChIKeyFJHQYYMVIUHRDC-FIXSFTCYSA-N
XLogP2.72
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 45269761) is benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is FJHQYYMVIUHRDC-FIXSFTCYSA-N. The full InChI is InChI=1S/C29H41F3N4O7/c1-18(2)16-22(34-27(40)24(19(3)4)35-28(41)43-17-20-8-6-5-7-9-20)26(39)33-21(25(38)29(30,31)32)10-11-23(37)36-12-14-42-15-13-36/h5-9,18-19,21-22,24H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 614.66 g/mol, XLogP of 2.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 45269761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).