(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C51H76F3N5O10S — CID 157476837

IUPAC(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C51H76F3N5O10S/c1-13-33(6)46(58(10)49(64)39(31(2)3)28-42(61)45(32(4)5)57(8)9)43(68-11)29-44(62)59-25-17-20-40(59)47(69-12)34(7)41(60)27-37(26-35-18-15-14-16-19-35)48(63)56-70(66,67)38-23-21-36(22-24-38)30-55-50(65)51(52,53)54/h14-16,18-19,21-24,31-34,37,39-40,43,45-47H,13,17,20,25-30H2,1-12H3,(H,55,65)(H,56,63)/t33-,34-,37+,39-,40-,43+,45-,46?,47+/m0/s1
InChIKeyBVRQBGMZQBPGRV-WNKMPACQSA-N
MW1008.25 g/mol
LogP6.23
Rot. Bonds27

About (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 157476837) has the molecular formula C51H76F3N5O10S and a molecular weight of 1008.25 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
PubChem CID157476837
Molecular FormulaC51H76F3N5O10S
Molecular Weight1008.25 g/mol
Exact Mass1007.53
IUPAC Name(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C51H76F3N5O10S/c1-13-33(6)46(58(10)49(64)39(31(2)3)28-42(61)45(32(4)5)57(8)9)43(68-11)29-44(62)59-25-17-20-40(59)47(69-12)34(7)41(60)27-37(26-35-18-15-14-16-19-35)48(63)56-70(66,67)38-23-21-36(22-24-38)30-55-50(65)51(52,53)54/h14-16,18-19,21-24,31-34,37,39-40,43,45-47H,13,17,20,25-30H2,1-12H3,(H,55,65)(H,56,63)/t33-,34-,37+,39-,40-,43+,45-,46?,47+/m0/s1
InChIKeyBVRQBGMZQBPGRV-WNKMPACQSA-N
XLogP6.23
TPSA188.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.25
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide with MolForge

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Related Compounds

(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S,6R)-5-(dimethylamino)-6-hydroxy-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 158046475
(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 161082517
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 157473319
(2S)-2-[[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-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134213071
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158850589
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158152779
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159366089
tert-butyl N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamate
CID 158452057
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159366087
methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-(3-aminooxetan-3-yl)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
CID 160522947

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The IUPAC name of (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 157476837) is (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.
What is the SMILES notation for (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The canonical SMILES for (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is BVRQBGMZQBPGRV-WNKMPACQSA-N. The full InChI is InChI=1S/C51H76F3N5O10S/c1-13-33(6)46(58(10)49(64)39(31(2)3)28-42(61)45(32(4)5)57(8)9)43(68-11)29-44(62)59-25-17-20-40(59)47(69-12)34(7)41(60)27-37(26-35-18-15-14-16-19-35)48(63)56-70(66,67)38-23-21-36(22-24-38)30-55-50(65)51(52,53)54/h14-16,18-19,21-24,31-34,37,39-40,43,45-47H,13,17,20,25-30H2,1-12H3,(H,55,65)(H,56,63)/t33-,34-,37+,39-,40-,43+,45-,46?,47+/m0/s1.
What are the key properties of (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 1008.25 g/mol, XLogP of 6.23, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 157476837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).