methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C44H56N6O8 — CID 68509613

IUPACmethyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C44H56N6O8/c1-43(2,3)37(49-41(55)57-7)39(53)47-33(25-27-15-19-29(20-16-27)31-13-9-11-23-45-31)35(51)36(52)34(48-40(54)38(44(4,5)6)50-42(56)58-8)26-28-17-21-30(22-18-28)32-14-10-12-24-46-32/h9-24,33-38,51-52H,25-26H2,1-8H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t33-,34-,35+,36+,37?,38?/m1/s1
InChIKeyZLKOBWSZBAIUPK-NJEDBLPTSA-N
MW796.97 g/mol
LogP4.83
Rot. Bonds15

About methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 68509613) has the molecular formula C44H56N6O8 and a molecular weight of 796.97 g/mol. Its IUPAC name is methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID68509613
Molecular FormulaC44H56N6O8
Molecular Weight796.97 g/mol
Exact Mass796.42
IUPAC Namemethyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C44H56N6O8/c1-43(2,3)37(49-41(55)57-7)39(53)47-33(25-27-15-19-29(20-16-27)31-13-9-11-23-45-31)35(51)36(52)34(48-40(54)38(44(4,5)6)50-42(56)58-8)26-28-17-21-30(22-18-28)32-14-10-12-24-46-32/h9-24,33-38,51-52H,25-26H2,1-8H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t33-,34-,35+,36+,37?,38?/m1/s1
InChIKeyZLKOBWSZBAIUPK-NJEDBLPTSA-N
XLogP4.83
TPSA201.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67406599
methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76900954
methyl N-[(2S)-1-[[(3S)-4-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 149291903
methyl N-[1-[2-[(3S)-2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 56971648
methyl N-[(2S)-1-[2-[(2R,3R)-2-hydroxy-3-[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90944682
[2-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388145
methyl N-[(2R)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 91534560
[2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388146
tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 144517102
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 10841739
ethanol;methyl N-[1-[2-[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 174814366
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86726188

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 68509613) is methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZLKOBWSZBAIUPK-NJEDBLPTSA-N. The full InChI is InChI=1S/C44H56N6O8/c1-43(2,3)37(49-41(55)57-7)39(53)47-33(25-27-15-19-29(20-16-27)31-13-9-11-23-45-31)35(51)36(52)34(48-40(54)38(44(4,5)6)50-42(56)58-8)26-28-17-21-30(22-18-28)32-14-10-12-24-46-32/h9-24,33-38,51-52H,25-26H2,1-8H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t33-,34-,35+,36+,37?,38?/m1/s1.
What are the key properties of methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 796.97 g/mol, XLogP of 4.83, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68509613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).