methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate

C42H52N6O8 — CID 21148484

IUPACmethyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate
SMILESCOC(=O)N(c1ccncc1)C(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccncc1)C(C)C)C(C)C
InChIInChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)56-26-31-16-20-43-21-17-31)39(51)45-33(24-29-12-8-6-9-13-29)37(49)38(50)34(25-30-14-10-7-11-15-30)46-40(52)36(28(3)4)48(42(54)55-5)32-18-22-44-23-19-32/h6-23,27-28,33-38,49-50H,24-26H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)
InChIKeyYPKWWCNXVRAUSU-UHFFFAOYSA-N
MW768.91 g/mol
LogP4.20
Rot. Bonds18

About methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate

methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate (PubChem CID 21148484) has the molecular formula C42H52N6O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Namemethyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate
PubChem CID21148484
Molecular FormulaC42H52N6O8
Molecular Weight768.91 g/mol
Exact Mass768.38
IUPAC Namemethyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate
SMILESCOC(=O)N(c1ccncc1)C(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccncc1)C(C)C)C(C)C
InChIInChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)56-26-31-16-20-43-21-17-31)39(51)45-33(24-29-12-8-6-9-13-29)37(49)38(50)34(25-30-14-10-7-11-15-30)46-40(52)36(28(3)4)48(42(54)55-5)32-18-22-44-23-19-32/h6-23,27-28,33-38,49-50H,24-26H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)
InChIKeyYPKWWCNXVRAUSU-UHFFFAOYSA-N
XLogP4.20
TPSA192.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.91
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,4S,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655529
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
benzyl N-[1-[[4-(benzylamino)-5-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21146241
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 57136925
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70057327
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate?
The IUPAC name of methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate (CID 21148484) is methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate.
What is the SMILES notation for methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate?
The canonical SMILES for methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate is COC(=O)N(c1ccncc1)C(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccncc1)C(C)C)C(C)C.
What is the InChIKey of methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate?
The InChIKey is YPKWWCNXVRAUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)56-26-31-16-20-43-21-17-31)39(51)45-33(24-29-12-8-6-9-13-29)37(49)38(50)34(25-30-14-10-7-11-15-30)46-40(52)36(28(3)4)48(42(54)55-5)32-18-22-44-23-19-32/h6-23,27-28,33-38,49-50H,24-26H2,1-5H3,(H,45,51)(H,46,52)(H,47,53).
What are the key properties of methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate?
methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate has a molecular weight of 768.91 g/mol, XLogP of 4.20, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate is sourced from PubChem (CID 21148484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).