(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C54H87N5O7 — CID 161315523

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC(=O)CCc1ccc(CC(C)(C)C)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C54H87N5O7/c1-16-37(6)49(58(13)53(64)47(35(2)3)56-52(63)48(36(4)5)57(11)12)45(65-14)33-46(61)59-30-20-23-44(59)50(66-15)38(7)51(62)55-42(31-40-21-18-17-19-22-40)32-43(60)29-28-39-24-26-41(27-25-39)34-54(8,9)10/h17-19,21-22,24-27,35-38,42,44-45,47-50H,16,20,23,28-34H2,1-15H3,(H,55,62)(H,56,63)/t37-,38+,42+,44-,45+,47-,48-,49-,50+/m0/s1
InChIKeyVKQMVFQRHWYNFC-MSSSPLSCSA-N
MW918.32 g/mol
LogP7.54
Rot. Bonds26

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 161315523) has the molecular formula C54H87N5O7 and a molecular weight of 918.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID161315523
Molecular FormulaC54H87N5O7
Molecular Weight918.32 g/mol
Exact Mass917.66
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC(=O)CCc1ccc(CC(C)(C)C)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C54H87N5O7/c1-16-37(6)49(58(13)53(64)47(35(2)3)56-52(63)48(36(4)5)57(11)12)45(65-14)33-46(61)59-30-20-23-44(59)50(66-15)38(7)51(62)55-42(31-40-21-18-17-19-22-40)32-43(60)29-28-39-24-26-41(27-25-39)34-54(8,9)10/h17-19,21-22,24-27,35-38,42,44-45,47-50H,16,20,23,28-34H2,1-15H3,(H,55,62)(H,56,63)/t37-,38+,42+,44-,45+,47-,48-,49-,50+/m0/s1
InChIKeyVKQMVFQRHWYNFC-MSSSPLSCSA-N
XLogP7.54
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.32
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[[4-(tert-butylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[[4-(tert-butylamino)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[[4-(propan-2-ylamino)phenyl]methylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-(propan-2-ylamino)phenyl]methylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[4-(propan-2-ylamino)phenyl]methylamino]-3-pyridin-2-ylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 157158691
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-(4-aminophenyl)propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 146428975
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531658
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 86678347
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 139294994
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 139294945
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 130195136
2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 155190360
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118594377
N-[1-[[1-[2-[3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123915926
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[2-(4-aminophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 71657059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 161315523) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC(=O)CCc1ccc(CC(C)(C)C)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is VKQMVFQRHWYNFC-MSSSPLSCSA-N. The full InChI is InChI=1S/C54H87N5O7/c1-16-37(6)49(58(13)53(64)47(35(2)3)56-52(63)48(36(4)5)57(11)12)45(65-14)33-46(61)59-30-20-23-44(59)50(66-15)38(7)51(62)55-42(31-40-21-18-17-19-22-40)32-43(60)29-28-39-24-26-41(27-25-39)34-54(8,9)10/h17-19,21-22,24-27,35-38,42,44-45,47-50H,16,20,23,28-34H2,1-15H3,(H,55,62)(H,56,63)/t37-,38+,42+,44-,45+,47-,48-,49-,50+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 918.32 g/mol, XLogP of 7.54, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-6-[4-(2,2-dimethylpropyl)phenyl]-4-oxo-1-phenylhexan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 161315523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).