(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

C43H66N4O7S — CID 157190103

IUPAC(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
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(C)(C)NC(C)=O)C(C)C
InChIInChI=1S/C43H66N4O7S/c1-12-28(4)39(46(9)42(52)33(27(2)3)25-37(50)43(7,8)45-30(6)48)36(53-10)26-38(51)47-21-16-19-34(47)40(54-11)29(5)35(49)24-32(41-44-20-22-55-41)23-31-17-14-13-15-18-31/h13-15,17-18,20,22,27-29,32-34,36,39-40H,12,16,19,21,23-26H2,1-11H3,(H,45,48)/t28-,29-,32+,33-,34-,36+,39-,40+/m0/s1
InChIKeyWWRLDGYJSJOICU-VKKGCSPHSA-N
MW783.09 g/mol
LogP6.49
Rot. Bonds22

About (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

(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 (PubChem CID 157190103) has the molecular formula C43H66N4O7S and a molecular weight of 783.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157190103
Molecular FormulaC43H66N4O7S
Molecular Weight783.09 g/mol
Exact Mass782.47
IUPAC Name(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
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(C)(C)NC(C)=O)C(C)C
InChIInChI=1S/C43H66N4O7S/c1-12-28(4)39(46(9)42(52)33(27(2)3)25-37(50)43(7,8)45-30(6)48)36(53-10)26-38(51)47-21-16-19-34(47)40(54-11)29(5)35(49)24-32(41-44-20-22-55-41)23-31-17-14-13-15-18-31/h13-15,17-18,20,22,27-29,32-34,36,39-40H,12,16,19,21,23-26H2,1-11H3,(H,45,48)/t28-,29-,32+,33-,34-,36+,39-,40+/m0/s1
InChIKeyWWRLDGYJSJOICU-VKKGCSPHSA-N
XLogP6.49
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.09
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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,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
(4-methylphenyl)methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
CID 158323247
(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
[1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 156578427
(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,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 159212800
methyl N-[1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 137465354
(2S)-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,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide
CID 152799602
[4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
CID 157226840
(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(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,3-dimethylbutanamide
CID 163889116

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(C)(C)NC(C)=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is WWRLDGYJSJOICU-VKKGCSPHSA-N. The full InChI is InChI=1S/C43H66N4O7S/c1-12-28(4)39(46(9)42(52)33(27(2)3)25-37(50)43(7,8)45-30(6)48)36(53-10)26-38(51)47-21-16-19-34(47)40(54-11)29(5)35(49)24-32(41-44-20-22-55-41)23-31-17-14-13-15-18-31/h13-15,17-18,20,22,27-29,32-34,36,39-40H,12,16,19,21,23-26H2,1-11H3,(H,45,48)/t28-,29-,32+,33-,34-,36+,39-,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 783.09 g/mol, XLogP of 6.49, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157190103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).