N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide

C41H47NO6S — CID 157446711

IUPACN-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cccc(C2(CC[C@@H](O)[C@@H](CC(=O)c3cc(C(=O)C[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)Cc3ccccc3)CC2)c1
InChIInChI=1S/C41H47NO6S/c1-29(31-14-9-6-10-15-31)22-39(44)33-24-34(26-36(25-33)42(2)49(4,46)47)40(45)27-32(23-30-12-7-5-8-13-30)38(43)18-19-41(20-21-41)35-16-11-17-37(28-35)48-3/h5-17,24-26,28-29,32,38,43H,18-23,27H2,1-4H3/t29-,32+,38+/m0/s1
InChIKeyBSHRAFFVXLVWEM-HNIHUPTKSA-N
MW681.90 g/mol
LogP7.77
Rot. Bonds17

About N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide

N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 157446711) has the molecular formula C41H47NO6S and a molecular weight of 681.90 g/mol. Its IUPAC name is N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
PubChem CID157446711
Molecular FormulaC41H47NO6S
Molecular Weight681.90 g/mol
Exact Mass681.31
IUPAC NameN-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cccc(C2(CC[C@@H](O)[C@@H](CC(=O)c3cc(C(=O)C[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)Cc3ccccc3)CC2)c1
InChIInChI=1S/C41H47NO6S/c1-29(31-14-9-6-10-15-31)22-39(44)33-24-34(26-36(25-33)42(2)49(4,46)47)40(45)27-32(23-30-12-7-5-8-13-30)38(43)18-19-41(20-21-41)35-16-11-17-37(28-35)48-3/h5-17,24-26,28-29,32,38,43H,18-23,27H2,1-4H3/t29-,32+,38+/m0/s1
InChIKeyBSHRAFFVXLVWEM-HNIHUPTKSA-N
XLogP7.77
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
CID 157120500
N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
CID 158241956
3-N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopentyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136897
N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium
CID 146969157
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 25175539
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59569945
3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 143921984
methyl 3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-methoxybenzoate
CID 59569987
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 59570030
tert-butyl-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361888
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361886
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide (CID 157446711) is N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide is COc1cccc(C2(CC[C@@H](O)[C@@H](CC(=O)c3cc(C(=O)C[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is BSHRAFFVXLVWEM-HNIHUPTKSA-N. The full InChI is InChI=1S/C41H47NO6S/c1-29(31-14-9-6-10-15-31)22-39(44)33-24-34(26-36(25-33)42(2)49(4,46)47)40(45)27-32(23-30-12-7-5-8-13-30)38(43)18-19-41(20-21-41)35-16-11-17-37(28-35)48-3/h5-17,24-26,28-29,32,38,43H,18-23,27H2,1-4H3/t29-,32+,38+/m0/s1.
What are the key properties of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?
N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 681.90 g/mol, XLogP of 7.77, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methoxyphenyl)cyclopropyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157446711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).