pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate

C42H52N6O8 — CID 57242588

IUPACpyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1ccncc1)C(Cc1ccccc1)C(O)C(O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccncc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C42H52N6O8/c1-27(2)35(43)39(51)47(41(53)55-25-31-15-19-45-20-16-31)33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)48(40(52)36(44)28(3)4)42(54)56-26-32-17-21-46-22-18-32/h5-22,27-28,33-38,49-50H,23-26,43-44H2,1-4H3/t33-,34?,35-,36-,37?,38?/m0/s1
InChIKeyUIFMMQUPGXOKFH-SMYFRKJJSA-N
MW768.91 g/mol
LogP4.02
Rot. Bonds17

About pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate

pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57242588) has the molecular formula C42H52N6O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57242588
Molecular FormulaC42H52N6O8
Molecular Weight768.91 g/mol
Exact Mass768.38
IUPAC Namepyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1ccncc1)C(Cc1ccccc1)C(O)C(O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccncc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C42H52N6O8/c1-27(2)35(43)39(51)47(41(53)55-25-31-15-19-45-20-16-31)33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)48(40(52)36(44)28(3)4)42(54)56-26-32-17-21-46-22-18-32/h5-22,27-28,33-38,49-50H,23-26,43-44H2,1-4H3/t33-,34?,35-,36-,37?,38?/m0/s1
InChIKeyUIFMMQUPGXOKFH-SMYFRKJJSA-N
XLogP4.02
TPSA211.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate
CID 57203441
pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57219735
pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate
CID 57065269
pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
CID 154617676
benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
CID 57133848
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-(2-amino-3-methylbutanoyl)-N-(1,3,4-thiadiazol-2-yl)carbamate
CID 54404466
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
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
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 57242588) is pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](N)C(=O)N(C(=O)OCc1ccncc1)C(Cc1ccccc1)C(O)C(O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccncc1)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is UIFMMQUPGXOKFH-SMYFRKJJSA-N. The full InChI is InChI=1S/C42H52N6O8/c1-27(2)35(43)39(51)47(41(53)55-25-31-15-19-45-20-16-31)33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)48(40(52)36(44)28(3)4)42(54)56-26-32-17-21-46-22-18-32/h5-22,27-28,33-38,49-50H,23-26,43-44H2,1-4H3/t33-,34?,35-,36-,37?,38?/m0/s1.
What are the key properties of pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 768.91 g/mol, XLogP of 4.02, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57242588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).