(2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C45H72N4O6S — CID 161055428

IUPAC(2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CC)C(C)C
InChIInChI=1S/C45H72N4O6S/c1-13-31(7)42(48(10)45(53)35(29(3)4)27-38(51)41(30(5)6)47(9)14-2)39(54-11)28-40(52)49-23-18-21-36(49)43(55-12)32(8)37(50)26-34(44-46-22-24-56-44)25-33-19-16-15-17-20-33/h15-17,19-20,22,24,29-32,34-36,39,41-43H,13-14,18,21,23,25-28H2,1-12H3/t31-,32-,34+,35-,36-,39+,41-,42-,43+/m0/s1
InChIKeyJPTMKMMUQGYQBF-NNMHWIANSA-N
MW797.16 g/mol
LogP7.56
Rot. Bonds24

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

(2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 161055428) has the molecular formula C45H72N4O6S and a molecular weight of 797.16 g/mol. Its IUPAC name is (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name(2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
PubChem CID161055428
Molecular FormulaC45H72N4O6S
Molecular Weight797.16 g/mol
Exact Mass796.52
IUPAC Name(2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CC)C(C)C
InChIInChI=1S/C45H72N4O6S/c1-13-31(7)42(48(10)45(53)35(29(3)4)27-38(51)41(30(5)6)47(9)14-2)39(54-11)28-40(52)49-23-18-21-36(49)43(55-12)32(8)37(50)26-34(44-46-22-24-56-44)25-33-19-16-15-17-20-33/h15-17,19-20,22,24,29-32,34-36,39,41-43H,13-14,18,21,23,25-28H2,1-12H3/t31-,32-,34+,35-,36-,39+,41-,42-,43+/m0/s1
InChIKeyJPTMKMMUQGYQBF-NNMHWIANSA-N
XLogP7.56
TPSA109.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.16
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S,5S)-5-[6-aminohexanoyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 148598224
(2S)-5-acetamido-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide
CID 157190103
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158231580
(2S,5S)-5-[2-[2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethoxy]ethoxy]ethyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159610625
(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 158013469
(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 161324267
(2S,5S)-5-ethyl-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158826197
(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
2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 158469560
[1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 157256060
(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 158720153
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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The IUPAC name of (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 161055428) is (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.
What is the SMILES notation for (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The canonical SMILES for (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CC)C(C)C.
What is the InChIKey of (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is JPTMKMMUQGYQBF-NNMHWIANSA-N. The full InChI is InChI=1S/C45H72N4O6S/c1-13-31(7)42(48(10)45(53)35(29(3)4)27-38(51)41(30(5)6)47(9)14-2)39(54-11)28-40(52)49-23-18-21-36(49)43(55-12)32(8)37(50)26-34(44-46-22-24-56-44)25-33-19-16-15-17-20-33/h15-17,19-20,22,24,29-32,34-36,39,41-43H,13-14,18,21,23,25-28H2,1-12H3/t31-,32-,34+,35-,36-,39+,41-,42-,43+/m0/s1.
What are the key properties of (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
(2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 797.16 g/mol, XLogP of 7.56, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 161055428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).