benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C36H54N4O5 — CID 57373152

IUPACbenzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C[C@@H](C(=O)NC(C)(C)C)N1CCC(O)([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C36H54N4O5/c1-25(2)22-29(32(41)38-35(5,6)7)39-20-18-36(45,19-21-39)30(23-27-14-10-8-11-15-27)37-33(42)31(26(3)4)40(34(43)44)24-28-16-12-9-13-17-28/h8-17,25-26,29-31,45H,18-24H2,1-7H3,(H,37,42)(H,38,41)(H,43,44)/t29-,30-,31-/m0/s1
InChIKeyOQLJNZUGVMNBDL-CHQNGUEUSA-N
MW622.85 g/mol
LogP5.07
Rot. Bonds13

About benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 57373152) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID57373152
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
IUPAC Namebenzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C[C@@H](C(=O)NC(C)(C)C)N1CCC(O)([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C36H54N4O5/c1-25(2)22-29(32(41)38-35(5,6)7)39-20-18-36(45,19-21-39)30(23-27-14-10-8-11-15-27)37-33(42)31(26(3)4)40(34(43)44)24-28-16-12-9-13-17-28/h8-17,25-26,29-31,45H,18-24H2,1-7H3,(H,37,42)(H,38,41)(H,43,44)/t29-,30-,31-/m0/s1
InChIKeyOQLJNZUGVMNBDL-CHQNGUEUSA-N
XLogP5.07
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Related Compounds

benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid
CID 57373142
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
CID 70298628
benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57366701
(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
CID 118949513
2-[benzyl-(2-phenylacetyl)amino]-N,N'-ditert-butylpropanediamide
CID 11004638
[(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid
CID 70075887
benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57371658
N'-benzyl-N-tert-butyl-N'-propan-2-yloxamide
CID 108503369
N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57366604
benzyl-[(2S,3S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 57366663
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 57373152) is benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C[C@@H](C(=O)NC(C)(C)C)N1CCC(O)([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is OQLJNZUGVMNBDL-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-25(2)22-29(32(41)38-35(5,6)7)39-20-18-36(45,19-21-39)30(23-27-14-10-8-11-15-27)37-33(42)31(26(3)4)40(34(43)44)24-28-16-12-9-13-17-28/h8-17,25-26,29-31,45H,18-24H2,1-7H3,(H,37,42)(H,38,41)(H,43,44)/t29-,30-,31-/m0/s1.
What are the key properties of benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 622.85 g/mol, XLogP of 5.07, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 57373152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).