methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H48N4O6 — CID 11479455

IUPACmethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OC)cc1C)C(C)(C)C
InChIInChI=1S/C40H48N4O6/c1-26-22-31(49-5)19-20-32(26)37(46)43-34(24-27-12-8-7-9-13-27)35(45)25-30(42-38(47)36(40(2,3)4)44-39(48)50-6)23-28-15-17-29(18-16-28)33-14-10-11-21-41-33/h7-22,30,34-36,45H,23-25H2,1-6H3,(H,42,47)(H,43,46)(H,44,48)/t30-,34+,35+,36-/m1/s1
InChIKeyHSAZSUSZKWYPKT-LMUOQGPPSA-N
MW680.85 g/mol
LogP5.66
Rot. Bonds14

About methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11479455) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID11479455
Molecular FormulaC40H48N4O6
Molecular Weight680.85 g/mol
Exact Mass680.36
IUPAC Namemethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OC)cc1C)C(C)(C)C
InChIInChI=1S/C40H48N4O6/c1-26-22-31(49-5)19-20-32(26)37(46)43-34(24-27-12-8-7-9-13-27)35(45)25-30(42-38(47)36(40(2,3)4)44-39(48)50-6)23-28-15-17-29(18-16-28)33-14-10-11-21-41-33/h7-22,30,34-36,45H,23-25H2,1-6H3,(H,42,47)(H,43,46)(H,44,48)/t30-,34+,35+,36-/m1/s1
InChIKeyHSAZSUSZKWYPKT-LMUOQGPPSA-N
XLogP5.66
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 91445668
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
[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
[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
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
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
[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid
CID 67406731
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76902533
[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-[4-(5-methyl-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]carbamic acid
CID 68792783
[(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate
CID 67408147
[(2R)-1-[[(2S,4S,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-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67406606
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11479455) is methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OC)cc1C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HSAZSUSZKWYPKT-LMUOQGPPSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-26-22-31(49-5)19-20-32(26)37(46)43-34(24-27-12-8-7-9-13-27)35(45)25-30(42-38(47)36(40(2,3)4)44-39(48)50-6)23-28-15-17-29(18-16-28)33-14-10-11-21-41-33/h7-22,30,34-36,45H,23-25H2,1-6H3,(H,42,47)(H,43,46)(H,44,48)/t30-,34+,35+,36-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 680.85 g/mol, XLogP of 5.66, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11479455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).